Details of the Drug

General Information of Drug (ID: DMJKOFW)

Drug Name

(E)-5-Nitrooctadec-5-enoic Acid

Synonyms

CHEMBL561776; (E)-5-Nitrooctadec-5-enoic Acid; (E)-5-Nitro-5-octadecenoic acid; BDBM50295050

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)

6.9

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H33NO4
IUPAC Name: (E)-5-nitrooctadec-5-enoic acid
Canonical SMILES: CCCCCCCCCCCC/C=C(\\CCCC(=O)O)/[N+](=O)[O-]
InChI: InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19(22)23)15-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
InChIKey: UWYMGOJUTJPTOD-SAPNQHFASA-N

Cross-matching ID

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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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.