Details of the Drug

General Information of Drug (ID: DMZRNOT)

Drug Name
3-Nitro-4'-nitro-trans-stilbene
Synonyms
(E)-3,4'-Dinitrostilbene; 3,4'-Dinitrostilbene; CHEMBL1173131; (E)-1-Nitro-3-(2-(4-nitrophenyl)ethenyl)benzene; 51042-51-4; Benzene, 1-nitro-3-(2-(4-nitrophenyl)ethenyl)-, (E)-; Stilbene, 3,4'-dinitro-; CCRIS 8545; AC1NTBW4; Benzene, 1-nitro-3-(2-(4-nitrophenyl)ethenyl)-; WMOGPQFWQAXCTI-SNAWJCMRSA-N; 3-Nitro-4''-nitro-trans-stilbene; ZINC6092536; BDBM50322057; 27892-99-5; LS-30911; 1-Nitro-3-[2-[4-nitrophenyl]ethenyl]benzene; 1-Nitro-3-[(E)-2-(4-nitrophenyl)ethenyl]benzene; 1-Nitro-3-[(E)-2-(4-nitrophenyl)ethenyl]benzene #
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) 270.24
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H10N2O4
IUPAC Name
1-nitro-3-[(E)-2-(4-nitrophenyl)ethenyl]benzene
Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O4/c17-15(18)13-8-6-11(7-9-13)4-5-12-2-1-3-14(10-12)16(19)20/h1-10H/b5-4+
InChIKey
WMOGPQFWQAXCTI-SNAWJCMRSA-N
Cross-matching ID
PubChem CID
5377857
CAS Number
27892-99-5
TTD ID
D0J8FS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, synthesis, and biological evaluation of resveratrol analogues as aromatase and quinone reductase 2 inhibitors for chemoprevention of cancer. Bioorg Med Chem. 2010 Jul 15;18(14):5352-66.