Details of the Drug

General Information of Drug (ID: DMK459I)

Drug Name
9H-beta-Carboline-3-carboxylic acid ethyl ester
Synonyms
Ethyl beta-carboline-3-carboxylate; beta-CCE; 74214-62-3; Ethyl 9H-pyrido[3,4-b]indole-3-carboxylate; beta-Carboline-3-carboxylic acid ethyl ester; UNII-HYW8K5N21Y; Ethyl 9H-pyrido(3,4-b)indole-3-carboxylate; HYW8K5N21Y; Ro 15-2538; CHEMBL11709; 9H-Pyrido(3,4-b)indole-3-carboxylic acid, ethyl ester; MLS000069492; CHEMBL454606; KOVRZNUMIKACTB-UHFFFAOYSA-N; SMR000059107; 9H-Pyrido[3,4-b]indole-3-carboxylic acid, ethyl ester; b-cce; Ethylbeta-carboline-3-carboxylate; Beta CCE
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) 240.26
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H12N2O2
IUPAC Name
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
Canonical SMILES
CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
InChIKey
KOVRZNUMIKACTB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
105078
ChEBI ID
CHEMBL454606
CAS Number
74214-62-3
TTD ID
D01RLF
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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 [2]
GABA(A) receptor alpha-2 (GABRA2) TTBMV1G GBRA2_HUMAN Inhibitor [2]
GABA(A) receptor alpha-3 (GABRA3) TT37EDJ GBRA3_HUMAN Inhibitor [2]
GABA(A) receptor alpha-5 (GABRA5) TTNZPQ1 GBRA5_HUMAN Inhibitor [2]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [2]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [2]
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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.
2 Design, synthesis, and subtype selectivity of 3,6-disubstituted -carbolines at Bz/GABA(A)ergic receptors. SAR and studies directed toward agents f... Bioorg Med Chem. 2010 Nov 1;18(21):7548-64.