Identification
- Generic Name
- 2-Nonyl-4-quinolinol 1-oxide
- DrugBank Accession Number
- DB08453
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Nonyl-4-quinolinol 1-oxide (DB08453)
- Weight
- Average: 287.3966
Monoisotopic: 287.188529049 - Chemical Formula
- C18H25NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 4-hydroxy-2-alkylquinolines. These are organic compounds containing a quinoline moiety with a hydroxyl group attached to the C4 atom, and an alkyl chain attached to the C2 atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- 4-hydroxy-2-alkylquinolines
- Direct Parent
- 4-hydroxy-2-alkylquinolines
- Alternative Parents
- Hydroxyquinolines / Hydroxypyridines / Pyridinium derivatives / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- 4-hydroxy-2-alkylquinoline / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Hydroxyquinoline / Organic nitrogen compound / Organic oxide show 6 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 316-66-5
- InChI Key
- LMBFBUICIQJLPK-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3
- IUPAC Name
- 4-hydroxy-2-nonylquinolin-1-ium-1-olate
- SMILES
- CCCCCCCCCC1=[N+]([O-])C2=CC=CC=C2C(O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 130804
- PubChem Substance
- 99444924
- ChemSpider
- 13615513
- ChEMBL
- CHEMBL1235570
- ZINC
- ZINC000100036761
- PDBe Ligand
- QNO
- PDB Entries
- 1nu1 / 2e75 / 4h0l
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00189 mg/mL ALOGPS logP 3.41 ALOGPS logP 4.72 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 8.6 Chemaxon pKa (Strongest Basic) 3.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.17 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 87.2 m3·mol-1 Chemaxon Polarizability 34.72 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9948 Blood Brain Barrier + 0.9808 Caco-2 permeable + 0.5597 P-glycoprotein substrate Substrate 0.5428 P-glycoprotein inhibitor I Non-inhibitor 0.795 P-glycoprotein inhibitor II Non-inhibitor 0.7882 Renal organic cation transporter Non-inhibitor 0.6407 CYP450 2C9 substrate Non-substrate 0.655 CYP450 2D6 substrate Non-substrate 0.7479 CYP450 3A4 substrate Substrate 0.5894 CYP450 1A2 substrate Inhibitor 0.5276 CYP450 2C9 inhibitor Non-inhibitor 0.7931 CYP450 2D6 inhibitor Non-inhibitor 0.7887 CYP450 2C19 inhibitor Non-inhibitor 0.7292 CYP450 3A4 inhibitor Non-inhibitor 0.7743 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5543 Ames test Non AMES toxic 0.6453 Carcinogenicity Non-carcinogens 0.9085 Biodegradation Not ready biodegradable 0.6026 Rat acute toxicity 2.4131 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5381 hERG inhibition (predictor II) Non-inhibitor 0.5118
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05g4-9140000000-60c1c11873d33d61c68f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.9406752 predictedDarkChem Lite v0.1.0 [M-H]- 178.16948 predictedDeepCCS 1.0 (2019) [M+H]+ 191.2866752 predictedDarkChem Lite v0.1.0 [M+H]+ 180.5275 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.1416752 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.78818 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain.
- Gene Name
- CYC1
- Uniprot ID
- P08574
- Uniprot Name
- Cytochrome c1, heme protein, mitochondrial
- Molecular Weight
- 35421.61 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis.
- Gene Name
- MT-CYB
- Uniprot ID
- P00156
- Uniprot Name
- Cytochrome b
- Molecular Weight
- 42717.055 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRC1
- Uniprot ID
- P31930
- Uniprot Name
- Cytochrome b-c1 complex subunit 1, mitochondrial
- Molecular Weight
- 52645.305 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required fo...
- Gene Name
- UQCRC2
- Uniprot ID
- P22695
- Uniprot Name
- Cytochrome b-c1 complex subunit 2, mitochondrial
- Molecular Weight
- 48442.6 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRH
- Uniprot ID
- P07919
- Uniprot Name
- Cytochrome b-c1 complex subunit 6, mitochondrial
- Molecular Weight
- 10738.68 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytoc...
- Gene Name
- UQCRQ
- Uniprot ID
- O14949
- Uniprot Name
- Cytochrome b-c1 complex subunit 8
- Molecular Weight
- 9906.315 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis...
- Gene Name
- UQCRFS1
- Uniprot ID
- P47985
- Uniprot Name
- Cytochrome b-c1 complex subunit Rieske, mitochondrial
- Molecular Weight
- 29667.695 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain.This protein may be closely linked...
- Gene Name
- UQCR11
- Uniprot ID
- O14957
- Uniprot Name
- Cytochrome b-c1 complex subunit 10
- Molecular Weight
- 6569.655 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in red...
- Gene Name
- UQCRB
- Uniprot ID
- P14927
- Uniprot Name
- Cytochrome b-c1 complex subunit 7
- Molecular Weight
- 13530.34 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytoc...
- Gene Name
- UQCR10
- Uniprot ID
- Q9UDW1
- Uniprot Name
- Cytochrome b-c1 complex subunit 9
- Molecular Weight
- 7308.42 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petB
- Uniprot ID
- P83791
- Uniprot Name
- Cytochrome b6
- Molecular Weight
- 24226.45 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petA
- Uniprot ID
- P83793
- Uniprot Name
- Cytochrome f
- Molecular Weight
- 36449.73 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petC
- Uniprot ID
- P83794
- Uniprot Name
- Cytochrome b6-f complex iron-sulfur subunit
- Molecular Weight
- 19401.11 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petD
- Uniprot ID
- P83792
- Uniprot Name
- Cytochrome b6-f complex subunit 4
- Molecular Weight
- 17673.965 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Electron transporter, transferring electrons within cytochrome b6/f complex of photosystem ii activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions. PetG is req...
- Gene Name
- petG
- Uniprot ID
- P83797
- Uniprot Name
- Cytochrome b6-f complex subunit 5
- Molecular Weight
- 4014.67 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Electron transporter, transferring electrons within cytochrome b6/f complex of photosystem ii activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions (PubMed:1452...
- Gene Name
- petL
- Uniprot ID
- P83795
- Uniprot Name
- Cytochrome b6-f complex subunit 6
- Molecular Weight
- 3502.415 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Electron carrier activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petM
- Uniprot ID
- P83796
- Uniprot Name
- Cytochrome b6-f complex subunit 7
- Molecular Weight
- 3841.59 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Electron transporter, transferring electrons within cytochrome b6/f complex of photosystem ii activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petN
- Uniprot ID
- P83798
- Uniprot Name
- Cytochrome b6-f complex subunit 8
- Molecular Weight
- 3275.95 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52