Azapetine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Azapetine
DrugBank Accession Number
DB13727
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 235.33
Monoisotopic: 235.136099551
Chemical Formula
C17H17N
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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

ATC Codes
C04AX30 — Azapetine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzazepines
Sub Class
Not Available
Direct Parent
Benzazepines
Alternative Parents
Azepines / Aralkylamines / Benzenoids / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azepine / Benzazepine / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9TTR0UA2KC
CAS number
146-36-1
InChI Key
NYGHGTMKALXFIA-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2
IUPAC Name
9-(prop-2-en-1-yl)-9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaene
SMILES
C=CCN1CC2=CC=CC=C2C2=CC=CC=C2C1

References

General References
Not Available
ChemSpider
8620
BindingDB
81805
ChEBI
134955
ChEMBL
CHEMBL2110596
ZINC
ZINC000001481977
Wikipedia
Azapetine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0159 mg/mLALOGPS
logP3.74ALOGPS
logP4.04Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)7.34Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area3.24 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity77.45 m3·mol-1Chemaxon
Polarizability27.36 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052o-8890000000-0f238df4fd5fc6705325
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-16409ce1aa27b20ed8d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0190000000-d6a34e0d8f941ada46cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0690000000-00cf6c959d646e488914
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0950000000-89c7e8683f106958cfd8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-4900000000-b560a65014a931e94006
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ou-1910000000-11ebf3bcc63cf8ab2e8b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.9802596
predicted
DarkChem Lite v0.1.0
[M-H]-146.24739
predicted
DeepCCS 1.0 (2019)
[M+H]+164.4473596
predicted
DarkChem Lite v0.1.0
[M+H]+148.64296
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.2243596
predicted
DarkChem Lite v0.1.0
[M+Na]+154.69835
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:47 / Updated at June 12, 2020 16:53