Details of the Drug

General Information of Drug (ID: DM4EZOB)

Drug Name

2,3,4,5-Tetrahydro-1H-benzo[e][1,4]diazepine

Synonyms

2,3,4,5-Tetrahydro-1H-benzo[e][1,4]diazepine; 5946-39-4; 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine; CHEMBL323692; 1H-1,4-Benzodiazepine, 2,3,4,5-tetrahydro-; 2,3,4,5-tetrahydro-(1h)-1,4-benzodiazepine; 2,3,4,5-tetrahydro-1h benzo[e][1,4]diazepine; AC1MCKFZ; PubChem14772; ACMC-1ANOK; tetrahydrobenzo[1,4]diazepine; SCHEMBL379799; BEN206; BEN025; AC1Q1I93; KS-00001OTC; CTK1G9067; DTXSID20378071; MolPort-000-006-540; MLXBHOCKBUILHN-UHFFFAOYSA-N; ZINC2511438; STL554215; CT-889; BDBM50052888; MFCD03789577; BBL100421; AKOS005254212

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)

148.2

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H12N2
IUPAC Name: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
Canonical SMILES: C1CNC2=CC=CC=C2CN1
InChI: InChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10-11H,5-7H2
InChIKey: MLXBHOCKBUILHN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2771762
CAS Number: 5946-39-4
TTD ID: D0V0NJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-2A (ADRA2A)	TTWG9A4	ADA2A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-2B (ADRA2B)	TTWM4TY	ADA2B_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-2C (ADRA2C)	TT2NUT5	ADA2C_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Adrenergic receptor alpha-2C (ADRA2C)	DTT	ADRA2C	1.76E-01	-0.06	-0.28

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Effect of ring size or an additional heteroatom on the potency and selectivity of bicyclic benzylamine-type inhibitors of phenylethanolamine N-meth... J Med Chem. 1996 Aug 30;39(18):3539-46.