Details of the Drug

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
ChEBI ID
CHEMBL569372
TTD ID
D0Z4NW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.