Details of the Drug

General Information of Drug (ID: DM9LEWH)

Drug Name

3-Isothiocyanato-9H-beta-carboline

Synonyms

CHEMBL53651; 3-Isothiocyanato-9H-beta-carboline; 9H-Pyrido[3,4-b]indole, 3-isothiocyanato-; CHEMBL2262044; beta-Carbolin-3-yl isothiocyanate; BDBM50013788

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)

225.27

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H7N3S
IUPAC Name: 3-isothiocyanato-9H-pyrido[3,4-b]indole
Canonical SMILES: C1=CC=C2C(=C1)C3=CC(=NC=C3N2)N=C=S
InChI: InChI=1S/C12H7N3S/c16-7-14-12-5-9-8-3-1-2-4-10(8)15-11(9)6-13-12/h1-6,15H
InChIKey: NEOUOHDNZDRDNJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 14146437
TTD ID: D0FQ2N

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]
GABA(A) receptor beta-2 (GABRB2)	TTZA1NY	GBRB2_HUMAN	Inhibitor	[1]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_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	Synthetic and computer-assisted analyses of the pharmacophore for the benzodiazepine receptor inverse agonist site. J Med Chem. 1990 Sep;33(9):2343-57.