General Information of Drug (ID: DM6K7BI)

Drug Name
3-Ethoxy-9H-beta-carboline
Synonyms
3-Ethoxy-beta-carboline; 3-ethoxy-9H-pyrido[3,4-b]indole; CHEMBL498936; CHEMBL299250; 3-ethoxy-9h-; AC1Q4YMX; AC1L3YI4; SCHEMBL9531510; FNNPSIGQQWCKKB-UHFFFAOYSA-N; ZINC5139892; BDBM50001475; PDSP2_001734; BDBM50244034; PDSP1_001751; 3-Ethoxy-9H-beta-carboline(3-EBC); 9H-Pyrido(3,4-b)indole, 3-ethoxy-
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) 212.25
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H12N2O
IUPAC Name
3-ethoxy-9H-pyrido[3,4-b]indole
Canonical SMILES
CCOC1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C13H12N2O/c1-2-16-13-7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-8,15H,2H2,1H3
InChIKey
FNNPSIGQQWCKKB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
124477
CAS Number
91985-81-8
TTD ID
D01CUR

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 [1]
GABA(A) receptor alpha-3 (GABRA3) TT37EDJ GBRA3_HUMAN Inhibitor [3]
GABA(A) receptor alpha-5 (GABRA5) TTNZPQ1 GBRA5_HUMAN Inhibitor [3]
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 Synthesis and evaluation of analogues of the partial agonist 6-(propyloxy)-4-(methoxymethyl)-beta-carboline-3-carboxylic acid ethyl ester (6-PBC) a... J Med Chem. 1998 Jul 2;41(14):2537-52.
2 Synthesis of novel 3-substituted beta-carbolines as benzodiazepine receptor ligands: probing the benzodiazepine receptor pharmacophore. J Med Chem. 1988 Sep;31(9):1854-61.
3 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.