Details of the Drug

General Information of Drug (ID: DMVWQ26)

Drug Name
(beta-CCE)9H-beta-Carboline-3-carboxylic acid
Synonyms
Carboline-3-carboxylic acid; 9H-pyrido[3,4-b]indole-3-carboxylic acid; 74214-63-4; 9H-beta-carboline-3-carboxylic acid; beta-carboline-3-carboxylic acid; NSC623957; 9H-Pyrido(3,4-b)indole-3-carboxylic acid; beta-Carboline carboxylic acid; 3-carboxy-beta-carboline; AC1L59WQ; MLS001198085; CHEMBL11908; b-carboline-3-carboxylic acid; SCHEMBL1180278; beta-carbolin-3-carboxylic acid; DTXSID30225209; MolPort-000-872-217; ARLVFKCLBYUINL-UHFFFAOYSA-N; HMS3433I21; HMS1620B11; ZINC20104435; AKOS021730281; CCG-125106; NSC-623957
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) 212.2
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H8N2O2
IUPAC Name
9H-pyrido[3,4-b]indole-3-carboxylic acid
Canonical SMILES
C1=CC=C2C(=C1)C3=CC(=NC=C3N2)C(=O)O
InChI
InChI=1S/C12H8N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-6,14H,(H,15,16)
InChIKey
ARLVFKCLBYUINL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
173262
ChEBI ID
CHEMBL1972187
CAS Number
74214-63-4
TTD ID
D0S9YE
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
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References

1 Benzodiazepine receptor affinity and interaction of some N-(indol-3-ylglyoxylyl)amine derivatives. J Med Chem. 1992 Jun 12;35(12):2214-20.