General Information of Drug (ID: DMACVNM)

Drug Name
(E)-6-Nitrooctadec-5-enoic Acid
Synonyms CHEMBL569372; (E)-6-Nitrooctadec-5-enoic Acid
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
Logarithm of the Partition Coefficient (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)-6-nitrooctadec-5-enoic acid
Canonical SMILES
CCCCCCCCCCCC/C(=C\\CCCC(=O)O)/[N+](=O)[O-]
InChI
InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-14-17(19(22)23)15-12-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
InChIKey
ZNCCLONFJQTFGL-BMRADRMJSA-N
Cross-matching ID
PubChem CID
44220889
TTD ID
D0Z4NW

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]
Molecular Interaction Atlas (MIA) 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.