Details of the Drug

General Information of Drug (ID: DMW167A)

Drug Name

Benzyl-(9H-beta-carbolin-6-yl)-amine

Synonyms

N-benzyl-9H-pyrido[3,4-b]indol-6-amine; NSC629813; AC1Q4YVW; AC1L7O8V; CHEMBL54968; ZINC13223121; Benzyl-(9H-; A-carbolin-6-yl)-amine; NCI60_009694; N-Benzyl-9H-beta-carbolin-6-amine hydrochloride

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)

273.3

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H15N3
IUPAC Name: N-benzyl-9H-pyrido[3,4-b]indol-6-amine
Canonical SMILES: C1=CC=C(C=C1)CNC2=CC3=C(C=C2)NC4=C3C=CN=C4
InChI: InChI=1S/C18H15N3/c1-2-4-13(5-3-1)11-20-14-6-7-17-16(10-14)15-8-9-19-12-18(15)21-17/h1-10,12,20-21H,11H2
InChIKey: QLFFRGDGVGTTAT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 364142
TTD ID: D06JBP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor alpha-1 (GABRA1)	TT1MPAY	GBRA1_HUMAN	Inhibitor	[1]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of novel 3-substituted beta-carbolines as benzodiazepine receptor ligands: probing the benzodiazepine receptor pharmacophore. J Med Chem. 1988 Sep;31(9):1854-61.