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]
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
ChEBI ID
CHEMBL292868
CAS Number
100914-36-1
TTD ID
D0J9SS
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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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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).