Details of the Drug

General Information of Drug (ID: DMA96U5)

Drug Name

1-(9H-beta-Carbolin-3-yl)-butan-1-one

Synonyms

CHEMBL69719; AC1NFSYI; 1-(9H-beta-Carbolin-3-yl)-butan-1-one; 3-Butyryl-beta-carboline; CHEMBL510764; ZINC7260873; BDBM50001474

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)

238.28

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H14N2O
IUPAC Name: 1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
Canonical SMILES: CCCC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI: InChI=1S/C15H14N2O/c1-2-5-15(18)13-8-11-10-6-3-4-7-12(10)17-14(11)9-16-13/h3-4,6-9,17H,2,5H2,1H3
InChIKey: QIZPCEVRKTWHIE-UHFFFAOYSA-N

Cross-matching ID

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)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Predictive binding of beta-carboline inverse agonists and antagonists via the CoMFA/GOLPE approach. J Med Chem. 1992 Oct 30;35(22):4001-10.