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

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Effective aromatase inhibition by anastrozole in a patient with gonadotropin-independent precocious puberty in McCune-Albright syndrome. J Pediatr Endocrinol Metab. 2002;15 Suppl 3:945-8.
3	Aromatase inhibitors--theoretical concept and present experiences in the treatment of endometriosis. Zentralbl Gynakol. 2003 Jul-Aug;125(7-8):247-51.
4	Aminoglutethimide-induced protein free radical formation on myeloperoxidase: a potential mechanism of agranulocytosis. Chem Res Toxicol. 2007 Jul;20(7):1038-45.
5	Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. J Med Chem. 2005 Nov 17;48(23):7282-9.
6	Aromatase inhibitors for male infertility. J Urol. 2002 Feb;167(2 Pt 1):624-9.
7	Toremifene-atamestane; alone or in combination: predictions from the preclinical intratumoral aromatase model. J Steroid Biochem Mol Biol. 2008 Jan;108(1-2):1-7.
8	Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.
9	Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.
10	Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.