Details of the Drug

General Information of Drug (ID: DMTF7JA)

Drug Name

(E)-10-nitrooctadec-9-enoic acid

Synonyms

10-nitrooleic acid; 10-nitro-9E-octadecenoic acid; 10-Nitro Oleic Acid; (E)-10-nitrooctadec-9-enoic acid; 10-nitroelaidic acid; 875685-46-4; UNII-1N19AGY57Y; CHEMBL561371; 1N19AGY57Y; CHEBI:86285; (9E)-10-nitrooctadecenoic acid; 10-Nitrooleate; 10-nitro-oleic acid; 10-Nitroelaidate; 88127-53-1; 9-Octadecenoic acid, 10-nitro-, (9E)-; E-10-nitrooleic acid; Oa-NO2; 10-nitro-9E-Octadecenoate; (9E)-10-Nitrooctadecenoate; 10-Nitro-9-octadecenoic acid; SCHEMBL1018141; CXA-10; (e)-10-Nitrooctadec-9-enoate; WRADPCFZZWXOTI-BMRADRMJSA-N

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): 2

Molecular Weight (mw)

327.5

Topological Polar Surface Area (xlogp)

6.7

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H33NO4
IUPAC Name: (E)-10-nitrooctadec-9-enoic acid
Canonical SMILES: CCCCCCCC/C(=C\\CCCCCCCC(=O)O)/[N+](=O)[O-]
InChI: InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
InChIKey: WRADPCFZZWXOTI-BMRADRMJSA-N

Cross-matching ID

PubChem CID: 24836820
ChEBI ID: CHEBI:86285
TTD ID: D06IHG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Activation of peroxisome proliferator-activated receptor gamma (PPARgamma) by nitroalkene fatty acids: importance of nitration position and degree ... J Med Chem. 2009 Aug 13;52(15):4631-9.
2	A synthetic triterpenoid, 2-cyano-3,12-dioxooleana-1,9-dien-28-oic acid (CDDO), is a ligand for the peroxisome proliferator-activated receptor gamma. Mol Endocrinol. 2000 Oct;14(10):1550-6.
3	Thiazolidinediones produce a conformational change in peroxisomal proliferator-activated receptor-gamma: binding and activation correlate with antidiabetic actions in db/db mice. Endocrinology. 1996 Oct;137(10):4189-95.
4	Tryptophan-containing dipeptide derivatives as potent PPARgamma antagonists: design, synthesis, biological evaluation, and molecular modeling. Eur J Med Chem. 2008 Dec;43(12):2699-716.
5	Novel peroxisome proliferator-activated receptor (PPAR) gamma and PPARdelta ligands produce distinct biological effects. J Biol Chem. 1999 Mar 5;274(10):6718-25.
6	The antidiabetic agent LG100754 sensitizes cells to low concentrations of peroxisome proliferator-activated receptor gamma ligands. J Biol Chem. 2002 Apr 12;277(15):12503-6.
7	Phenylacetic acid derivatives as hPPAR agonists. Bioorg Med Chem Lett. 2003 Apr 7;13(7):1277-80.
8	A novel oxyiminoalkanoic acid derivative, TAK-559, activates human peroxisome proliferator-activated receptor subtypes. Eur J Pharmacol. 2004 Jul 8;495(1):17-26.
9	A novel peroxisome proliferator-activated receptor alpha/gamma dual agonist demonstrates favorable effects on lipid homeostasis. Endocrinology. 2004 Apr;145(4):1640-8.