Details of the Drug

General Information of Drug (ID: DM2REIN)

• Drug Name: (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
• Synonyms: (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid; 12-Nitrolinoleic acid; 12-Nitro-9Z,12Z-octadecadienoic acid; CHEMBL554608; CHEBI:34150; AC1NQZV1; C13958; SCHEMBL2371323; BDBM50295045; LMFA01120002; 12-Nitro-9-cis,12-cis-octadecadienoic acid; (9Z,12Z)-12-Nitrooctadeca-9,12-dienoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 325.4
  Logarithm of the Partition Coefficient (xlogp); 6.2
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H31NO4
  IUPAC Name: (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
  Canonical SMILES: CCCCC/C=C(\\C/C=C\\CCCCCCCC(=O)O)/[N+](=O)[O-]
  InChI: InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
  InChIKey: ZYFTUIURWQWFKQ-QIAGQCQHSA-N
• Cross-matching ID:
  PubChem CID: 5282316
  ChEBI ID: CHEBI:34150
  TTD ID: D06GYO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor alpha (PPARA)	TTJ584C	PPARA_HUMAN	Inhibitor	[1]
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Peroxisome proliferator-activated receptor alpha (PPARA)	DTT	PPARA	1.74E-01	-0.17	-0.3

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.