1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)
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Identification
- Generic Name
- 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)
- DrugBank Accession Number
- DB06968
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 218.2981
Monoisotopic: 218.153146596 - Chemical Formula
- C12H18N4
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAzurin Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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 n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- N-substituted imidazoles
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / N-substituted imidazole / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CHRPUSCNMSNSKL-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2
- IUPAC Name
- 1-[6-(1H-imidazol-1-yl)hexyl]-1H-imidazole
- SMILES
- C(CCCN1C=CN=C1)CCN1C=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16122577
- PubChem Substance
- 99443439
- ChemSpider
- 13959218
- ChEMBL
- CHEMBL1229947
- ZINC
- ZINC000053683994
- PDBe Ligand
- 2IH
- PDB Entries
- 2iwe
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 0.973 mg/mL ALOGPS logP 2.07 ALOGPS logP 1.45 Chemaxon logS -2.4 ALOGPS pKa (Strongest Basic) 6.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 35.64 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 64.56 m3·mol-1 Chemaxon Polarizability 25.14 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8932 Blood Brain Barrier + 0.9616 Caco-2 permeable + 0.5665 P-glycoprotein substrate Non-substrate 0.5625 P-glycoprotein inhibitor I Non-inhibitor 0.9326 P-glycoprotein inhibitor II Non-inhibitor 0.7991 Renal organic cation transporter Inhibitor 0.7358 CYP450 2C9 substrate Non-substrate 0.8786 CYP450 2D6 substrate Non-substrate 0.7386 CYP450 3A4 substrate Non-substrate 0.8042 CYP450 1A2 substrate Non-inhibitor 0.5633 CYP450 2C9 inhibitor Non-inhibitor 0.7841 CYP450 2D6 inhibitor Non-inhibitor 0.5826 CYP450 2C19 inhibitor Non-inhibitor 0.7566 CYP450 3A4 inhibitor Non-inhibitor 0.8884 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6315 Ames test Non AMES toxic 0.5905 Carcinogenicity Non-carcinogens 0.9307 Biodegradation Not ready biodegradable 0.8451 Rat acute toxicity 2.5901 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5646 hERG inhibition (predictor II) Non-inhibitor 0.7451
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9400000000-3a8879452247b2df0f6b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0390000000-9ab72812d28d3b0af97e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0390000000-2eb07a8c11a437e77654 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gdl-1950000000-56e0dc50614f9f4f7564 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-2950000000-fc524d742d935d4d69f2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ai-5900000000-d4d1746504d7224be66b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9510000000-3a31e313ac5cd94120a3 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]- 140.57678 predictedDeepCCS 1.0 (2019) [M+H]+ 142.9348 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.06465 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAzurin
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Transfers electrons from cytochrome c551 to cytochrome oxidase.
- Gene Name
- azu
- Uniprot ID
- P00282
- Uniprot Name
- Azurin
- Molecular Weight
- 16008.315 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]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52