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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:92850
CAS Number: 74214-62-3
TTD ID: D01RLF

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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.
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.