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]
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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: CHEBI:86285
TTD ID: D06IHG

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]

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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]
Caspase-8 (CASP8)	OTA8TVI8	CASP8_HUMAN	Protein Interaction/Cellular Processes	[2]
Caspase-9 (CASP9)	OTD4RFFG	CASP9_HUMAN	Protein Interaction/Cellular Processes	[2]
Cyclin-dependent kinase inhibitor 1 (CDKN1A)	OTQWHCZE	CDN1A_HUMAN	Gene/Protein Processing	[2]
Epidermal growth factor receptor (EGFR)	OTAPLO1S	EGFR_HUMAN	Gene/Protein Processing	[2]
G1/S-specific cyclin-D1 (CCND1)	OT8HPTKJ	CCND1_HUMAN	Gene/Protein Processing	[2]
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[3]
Inhibitor of nuclear factor kappa-B kinase subunit beta (IKBKB)	OT9RDS3H	IKKB_HUMAN	Post-Translational Modifications	[2]
Intercellular adhesion molecule 1 (ICAM1)	OTTOIX77	ICAM1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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	The generation of 4-hydroxynonenal, an electrophilic lipid peroxidation end product, in rabbit cornea organ cultures treated with UVB light and nitrogen mustard. Toxicol Appl Pharmacol. 2013 Oct 15;272(2):345-55. doi: 10.1016/j.taap.2013.06.025. Epub 2013 Jul 9.