Details of the Drug

General Information of Drug (ID: DM592FB)

Drug Name

6,7-dichloro-2,3,4,5-tetrahydro-1H-3-benzazepine

Synonyms

6,7-dichloro-2,3,4,5-tetrahydro-1H-3-benzazepine; CHEMBL262862; 180160-89-8; SCHEMBL7885461; WMCWIMZEYWNBOQ-UHFFFAOYSA-N; BDBM50375903; L021806

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

216.1

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C10H11Cl2N
IUPAC Name: 6,7-dichloro-2,3,4,5-tetrahydro-1H-3-benzazepine
Canonical SMILES: C1CNCCC2=C1C=CC(=C2Cl)Cl
InChI: InChI=1S/C10H11Cl2N/c11-9-2-1-7-3-5-13-6-4-8(7)10(9)12/h1-2,13H,3-6H2
InChIKey: WMCWIMZEYWNBOQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]
5-HT 2B receptor (HTR2B)	TT0K1SC	5HT2B_HUMAN	Inhibitor	[1]
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2C receptor (HTR2C)	DTT	HTR2C	1.02E-02	-0.45	-0.37
5-HT 2C receptor (HTR2C)	DTT	HTR2C	2.27E-01	0.27	0.6
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21
5-HT 2B receptor (HTR2B)	DTT	HTR2B	1.29E-01	-0.04	-0.14
5-HT 2B receptor (HTR2B)	DTT	HTR2B	1.13E-01	-0.04	-0.26

Molecular Expression Atlas (MEA)

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References

1	Synthesis and structure-activity relationships of a series of benzazepine derivatives as 5-HT2C receptor agonists. Bioorg Med Chem. 2008 Mar 15;16(6):3309-20.