Details of the Drug

General Information of Drug (ID: DMWC2F9)

Drug Name
(E)-9-nitrooctadec-9-enoic acid
Synonyms
(E)-9-Nitrooctadec-9-enoic Acid; 9-nitro-9E-octadecenoic acid; 9-Nitro Oleic Acid; (E)-9-nitrooctadec-9-enoic Acid; 9-Nitrooleic acid; Nitroleic Acid; 875685-44-2; 9-Nitrooleate; CHEMBL550762; (9E)-9-nitrooctadecenoic acid; CHEBI:86329; 9-nitro-9E-Octadecenoate; (9E)-9-Nitrooctadecenoate; 9-Nitro-9-octadecenoic acid; (e)-9-Nitrooctadec-9-enoate; GTPL6296; SCHEMBL1015108; MolPort-027-641-228; CQOAKBVRRVHWKV-SAPNQHFASA-N; (e)-9-nitro-octadec-9-enoic acid; (9E)-9-nitrooctadec-9-enoic acid; (9E)-9-Nitro-9-octadecenoic Acid; BDBM50295048; 1573AH; LMFA01120004; nitrooleic 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)-9-nitrooctadec-9-enoic acid
Canonical SMILES
CCCCCCCC/C=C(\\CCCCCCCC(=O)O)/[N+](=O)[O-]
InChI
InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
InChIKey
CQOAKBVRRVHWKV-SAPNQHFASA-N
Cross-matching ID
PubChem CID
11645581
ChEBI ID
CHEBI:86329
CAS Number
875685-44-2
TTD ID
D01RPM

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.