Details of the Drug

General Information of Drug (ID: DMT6CV5)

Drug Name

NSC-73613

Synonyms

NSC-73613; 2-(3-nitrophenyl)-4h-chromen-4-one; CHEMBL291876; 70460-19-4; 3'-nitroflavone; 2-(3-nitrophenyl)chromen-4-one; NSC73613; AC1Q21JU; AC1L5LK2; NCIOpen2_003891; SCHEMBL5064064; CTK5D2423; DTXSID80291176; ZINC1699259; AKOS002389054

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)

267.24

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H9NO4
IUPAC Name: 2-(3-nitrophenyl)chromen-4-one
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C15H9NO4/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-9H
InChIKey: NFMFVPFUTZLMGI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 252248
CAS Number: 70460-19-4
TTD ID: D04JUH

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).