(3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
Star0
Identification
- Generic Name
- (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
- DrugBank Accession Number
- DB07469
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 292.3318
Monoisotopic: 292.121177766 - Chemical Formula
- C18H16N2O2
- 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
Target Actions Organism UMyosin-14 Not Available Humans - 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 pyrroloquinolines. These are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Pyrroloquinolines
- Direct Parent
- Pyrroloquinolines
- Alternative Parents
- Phenylpyrrolidines / Aminoquinolines and derivatives / Aryl alkyl ketones / Aniline and substituted anilines / Imidolactams / Tertiary alcohols / Pyrroles / Propargyl-type 1,3-dipolar organic compounds / Carboxamidines / Azacyclic compounds show 3 more
- Substituents
- 1-phenylpyrrolidine / Alcohol / Amidine / Aminoquinoline / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Benzenoid show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KAJFGRLMKVNMLH-GOSISDBHSA-N
- InChI
- InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
- IUPAC Name
- (3aS)-3a-hydroxy-7-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
- SMILES
- CC1=CC=C2C(=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24178120
- PubChem Substance
- 99443940
- ChemSpider
- 25056800
- ZINC
- ZINC000024970236
- PDBe Ligand
- BL6
- PDB Entries
- 3bz8
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 0.194 mg/mL ALOGPS logP 2.01 ALOGPS logP 2.88 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 11.55 Chemaxon pKa (Strongest Basic) 2.35 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.9 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 87.25 m3·mol-1 Chemaxon Polarizability 31.64 Å3 Chemaxon Number of Rings 4 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 + 0.9956 Blood Brain Barrier + 0.9729 Caco-2 permeable + 0.5428 P-glycoprotein substrate Substrate 0.6967 P-glycoprotein inhibitor I Inhibitor 0.7566 P-glycoprotein inhibitor II Inhibitor 0.7514 Renal organic cation transporter Non-inhibitor 0.5371 CYP450 2C9 substrate Non-substrate 0.5916 CYP450 2D6 substrate Non-substrate 0.6816 CYP450 3A4 substrate Substrate 0.6913 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Inhibitor 0.8949 CYP450 2D6 inhibitor Non-inhibitor 0.6008 CYP450 2C19 inhibitor Inhibitor 0.8993 CYP450 3A4 inhibitor Inhibitor 0.796 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6996 Ames test Non AMES toxic 0.6335 Carcinogenicity Non-carcinogens 0.9277 Biodegradation Not ready biodegradable 0.994 Rat acute toxicity 2.7991 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.973 hERG inhibition (predictor II) Non-inhibitor 0.6534
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-1930000000-e644a2a84345b2607e80 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-998aa204cc88cb598d93 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-260bef0af90318630f5e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-0090000000-2e7879e0dfe0735328ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-ecfee0df7224e95fa628 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05wf-1960000000-bef9b34bb9beb20e2285 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-08fu-3390000000-8f94c150a127717d7aba 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]- 165.98314 predictedDeepCCS 1.0 (2019) [M+H]+ 168.34114 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.25021 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.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsMyosin-14
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Microfilament motor activity
- Specific Function
- Cellular myosin that appears to play a role in cytokinesis, cell shape, and specialized functions such as secretion and capping.
- Gene Name
- MYH14
- Uniprot ID
- Q7Z406
- Uniprot Name
- Myosin-14
- Molecular Weight
- 227868.56 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 21:22 / Updated at June 12, 2020 16:52