Details of the Drug

General Information of Drug (ID: DM08V9W)

Drug Name

3-Nitro-9H-beta-carboline

Synonyms

9H-Pyrido[3,4-b]indole, 3-nitro-; AC1NFSZR; 3-Nitro-beta-carboline; CHEMBL53229; CHEMBL487006; 3-nitro-9H-pyrido[3,4-b]indole

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)

213.19

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H7N3O2
IUPAC Name: 3-nitro-9H-pyrido[3,4-b]indole
Canonical SMILES: C1=CC=C2C(=C1)C3=CC(=NC=C3N2)[N+](=O)[O-]
InChI: InChI=1S/C11H7N3O2/c15-14(16)11-5-8-7-3-1-2-4-9(7)13-10(8)6-12-11/h1-6,13H
InChIKey: XQNOYQREYCKAIN-UHFFFAOYSA-N

Cross-matching ID

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)

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.