Details of the Drug

General Information of Drug (ID: DMRCTBA)

Drug Name

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

Synonyms

6,3'-Dinitroflavone; 3',6-Dinitroflavone; 100914-36-1; 4H-1-Benzopyran-4-one,6-nitro-2-(3-nitrophenyl)-; 6-3'-Dinitroflavone; ACMC-20m3ym; AC1L2SI8; 6-Nitro-2-(3-nitrophenyl)-4H-1-benzopyran-4-one; SCHEMBL4607216; CHEMBL292868; CTK3J9355; DTXSID90143576; AKOS030553659

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)

312.23

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H8N2O6
IUPAC Name: 6-nitro-2-(3-nitrophenyl)chromen-4-one
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC(=O)C3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI: InChI=1S/C15H8N2O6/c18-13-8-15(9-2-1-3-10(6-9)16(19)20)23-14-5-4-11(17(21)22)7-12(13)14/h1-8H
InChIKey: CNVQMRWAJHEFGZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 127714
CAS Number: 100914-36-1
TTD ID: D0J9SS

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]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_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	6,3'-Dinitroflavone, a novel high affinity ligand for the benzodiazepine receptor with potent anxiolytic properties, Bioorg. Med. Chem. Lett. 5(22):2717-2720 (1995).