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
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)-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
CHEMBL561371
TTD ID
D06IHG
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldehyde dehydrogenase, dimeric NADP-preferring (ALDH3A1) OTAYZZE6 AL3A1_HUMAN Gene/Protein Processing [2]
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [2]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [2]
Matrilysin (MMP7) OTVT3SEJ MMP7_HUMAN Gene/Protein Processing [3]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [2]
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.
2 Nitro-fatty acid inhibition of triple-negative breast cancer cell viability, migration, invasion, and tumor growth. J Biol Chem. 2018 Jan 26;293(4):1120-1137. doi: 10.1074/jbc.M117.814368. Epub 2017 Nov 20.
3 Electrophilic fatty acids regulate matrix metalloproteinase activity and expression. J Biol Chem. 2011 May 6;286(18):16074-81. doi: 10.1074/jbc.M111.225029. Epub 2011 Mar 15.