Details of the Drug

General Information of Drug (ID: DMTWBOV)

Drug Name

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

Synonyms

CHEMBL59263; 127767-40-2; 4H-1-Benzopyran-4-one, 6-chloro-2-(3-nitrophenyl)-; 6-chloro-2-(3-nitrophenyl)chromen-4-one; ACMC-20mskm; 3'-Nitro-6-chloroflavone; AC1NMK14; 6-chloro-3' -nitroflavone; CTK0C1861; DTXSID20407496; AKOS001600357; EU-0068162; SR-01000400460

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)

301.68

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H8ClNO4
IUPAC Name: 6-chloro-2-(3-nitrophenyl)chromen-4-one
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC(=O)C3=C(O2)C=CC(=C3)Cl
InChI: InChI=1S/C15H8ClNO4/c16-10-4-5-14-12(7-10)13(18)8-15(21-14)9-2-1-3-11(6-9)17(19)20/h1-8H
InChIKey: DKCAUMRZSZVJCP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5011228
CAS Number: 127767-40-2
TTD ID: D0T4ZI

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).