Details of the Drug

General Information of Drug (ID: DML83DM)

Drug Name

2-(3-Chloro-phenyl)-chromen-4-one

Synonyms

CHEMBL56414; 2-(3-chlorophenyl)chromen-4-one; 1849-61-2; 4h-1-benzopyran-4-one,2-(3-chlorophenyl)-; AC1LAD8B; 2-(3-CHLOROPHENYL)-4H-CHROMEN-4-ONE; SCHEMBL6655676; ZINC6583548; MB10491; 2-(3'-chlorophenyl)-4h-chromen-4-one

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)

256.68

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H9ClO2
IUPAC Name: 2-(3-chlorophenyl)chromen-4-one
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=CC=C3)Cl
InChI: InChI=1S/C15H9ClO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9H
InChIKey: JWTQJUQJIRWZLA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 466272
TTD ID: D00ASA

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 halogenated/nitrated flavone derivatives and evaluation of their affinity for the central benzodiazepine receptor, Bioorg. Med. Chem. Lett. 7(15):2003-2008 (1997).