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]
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
ChEBI ID
CHEMBL2262044
TTD ID
D0FQ2N
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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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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.