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
• #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
  ChEBI ID: CHEMBL1173131
  CAS Number: 27892-99-5
  TTD ID: D0J8FS
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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]

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.