Details of the Drug

General Information of Drug (ID: DMMUH98)

Drug Name
9H-beta-Carboline-3-carboxylic acid propyl ester
Synonyms
beta-Ccp; 76808-18-9; beta-Carboline-3-carboxylic acid propyl ester; propyl beta-carboline-3-carboxylate; Pbc-3-C; propyl 9H-pyrido[3,4-b]indole-3-carboxylate; 9H-Pyrido(3,4-b)indole-3-carboxylic acid, propyl ester; C15H14N2O2; Beta CCP; Biomol-NT_000275; AC1Q2Y9C; AC1L3X2D; AC1Q66NN; .beta.-Carboline-3-carboxylic acid propyl ester; SCHEMBL2348263; 9H-B-CARBOLINE-3-CARBOXYLIC ACID PROPYL ESTER; CHEMBL274847; BPBio1_001101; CTK5E3459; CHEBI:93491; BDBM84992; DTXSID30227627; WGRVAGIQTHEEQW-UHFFFAOYSA-N; ZINC2391117; PDSP2_001744
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) 254.28
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H14N2O2
IUPAC Name
propyl 9H-pyrido[3,4-b]indole-3-carboxylate
Canonical SMILES
CCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C15H14N2O2/c1-2-7-19-15(18)13-8-11-10-5-3-4-6-12(10)17-14(11)9-16-13/h3-6,8-9,17H,2,7H2,1H3
InChIKey
WGRVAGIQTHEEQW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
123662
ChEBI ID
CHEMBL1337028
CAS Number
76808-18-9
TTD ID
D00OAN
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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 gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 beta-Carbolines as benzodiazepine receptor ligands. 1. Synthesis and benzodiazepine receptor interaction of esters of beta-carboline-3-carboxylic a... J Med Chem. 1983 Apr;26(4):499-503.