(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
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Identification
- Generic Name
- (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
- DrugBank Accession Number
- DB07470
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 278.3053
Monoisotopic: 278.105527702 - Chemical Formula
- C17H14N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- DOMYOVZXZIZTRD-QGZVFWFLSA-N
- InChI
- InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1
- IUPAC Name
- (3aS)-3a-hydroxy-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
- SMILES
- O[C@@]12CCN(C1=NC1=C(C=CC=C1)C2=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24178121
- PubChem Substance
- 99443941
- ChemSpider
- 25056781
- ZINC
- ZINC000024970238
- PDBe Ligand
- BL7
- PDB Entries
- 3bz9
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 0.257 mg/mL ALOGPS logP 1.82 ALOGPS logP 2.37 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 11.54 Chemaxon pKa (Strongest Basic) 2.25 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 82.2 m3·mol-1 Chemaxon Polarizability 29.29 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 + 0.9924 Blood Brain Barrier + 0.9844 Caco-2 permeable + 0.5232 P-glycoprotein substrate Substrate 0.6188 P-glycoprotein inhibitor I Inhibitor 0.7161 P-glycoprotein inhibitor II Inhibitor 0.8146 Renal organic cation transporter Non-inhibitor 0.5079 CYP450 2C9 substrate Non-substrate 0.6713 CYP450 2D6 substrate Non-substrate 0.6813 CYP450 3A4 substrate Substrate 0.6483 CYP450 1A2 substrate Inhibitor 0.8982 CYP450 2C9 inhibitor Inhibitor 0.8544 CYP450 2D6 inhibitor Non-inhibitor 0.5705 CYP450 2C19 inhibitor Inhibitor 0.8544 CYP450 3A4 inhibitor Inhibitor 0.738 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7456 Ames test Non AMES toxic 0.6252 Carcinogenicity Non-carcinogens 0.9351 Biodegradation Not ready biodegradable 0.9912 Rat acute toxicity 2.8044 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9763 hERG inhibition (predictor II) Non-inhibitor 0.648
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0uxr-1940000000-85c9f8c3089f38f23482 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-13d69ca7e669d9a32445 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-6d34c9cacc21a0322695 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-f34fcd9fe6597f5d7982 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-6c6f027d44b1d09202e8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05be-4590000000-61bfa1c24edc345fefd8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0v0c-7790000000-d8468720db248d3b655b 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]- 163.7903 predictedDeepCCS 1.0 (2019) [M+H]+ 166.14832 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.7668 predictedDeepCCS 1.0 (2019)
Targets
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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