Details of the Drug

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

Drug-Molecule Activity Atlas (DMA)^NEW

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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	[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)

MIA Detail

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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.