Details of the Drug

General Information of Drug (ID: DMFOD2L)

Drug Name

1-(9H-beta-Carbolin-3-yl)-ethanone

Synonyms

82596-93-8; 3-acetyl-beta-carboline; 1-(9H-pyrido[3,4-b]indol-3-yl)-ethanone; CHEMBL11863; SCHEMBL10857122; CTK3D8180; DTXSID90509895; MPLXFBXMWYMAFN-UHFFFAOYSA-N; ZINC26025316; AKOS030597437; 1-(9H-beta-Carbolin-3-yl)ethan-1-one; Ethanone, 1-(9H-pyrido[3,4-b]indol-3-yl)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

210.23

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H10N2O
IUPAC Name: 1-(9H-pyrido[3,4-b]indol-3-yl)ethanone
Canonical SMILES: CC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI: InChI=1S/C13H10N2O/c1-8(16)12-6-10-9-4-2-3-5-11(9)15-13(10)7-14-12/h2-7,15H,1H3
InChIKey: MPLXFBXMWYMAFN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12789146
CAS Number: 82596-93-8
TTD ID: D02HEK

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]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of 6-substituted beta-carbolines that behave as benzodiazepine receptor antagonists or inverse agonists. J Med Chem. 1987 Apr;30(4):750-3.