8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine

Identification

Name
8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine
Accession Number
DB04273
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 216.107
Monoisotopic: 215.026854771
Chemical Formula
C10H11Cl2N
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhenylethanolamine N-methyltransferaseNot AvailableHumans
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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 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 / Aryl chlorides / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azepine / Benzazepine / Benzenoid / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
2K2UE2I8AY
CAS number
Not Available
InChI Key
IADAQXMUWITWNG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
IUPAC Name
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILES
ClC1=CC=C2CCCNCC2=C1Cl

References

General References
Not Available
PubChem Compound
121938
PubChem Substance
46504496
ChemSpider
108782
BindingDB
14061
ChEMBL
CHEMBL38681
PDBe Ligand
LY1
PDB Entries
1n7i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0515 mg/mLALOGPS
logP3.02ALOGPS
logP3.22ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)8.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.83 m3·mol-1ChemAxon
Polarizability21.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9783
Caco-2 permeable+0.63
P-glycoprotein substrateSubstrate0.6538
P-glycoprotein inhibitor INon-inhibitor0.6921
P-glycoprotein inhibitor IINon-inhibitor0.9283
Renal organic cation transporterInhibitor0.6049
CYP450 2C9 substrateNon-substrate0.8645
CYP450 2D6 substrateNon-substrate0.6254
CYP450 3A4 substrateNon-substrate0.6
CYP450 1A2 substrateInhibitor0.6923
CYP450 2C9 inhibitorNon-inhibitor0.7931
CYP450 2D6 inhibitorInhibitor0.6629
CYP450 2C19 inhibitorNon-inhibitor0.7539
CYP450 3A4 inhibitorNon-inhibitor0.791
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7946
Ames testNon AMES toxic0.7384
CarcinogenicityNon-carcinogens0.9167
BiodegradationNot ready biodegradable0.9231
Rat acute toxicity2.9617 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5245
hERG inhibition (predictor II)Inhibitor0.5318
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phenylethanolamine n-methyltransferase activity
Specific Function
Converts noradrenaline to adrenaline.
Gene Name
PNMT
Uniprot ID
P11086
Uniprot Name
Phenylethanolamine N-methyltransferase
Molecular Weight
30854.745 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52