Details of the Drug

General Information of Drug (ID: DMF74GJ)

Drug Name

(E)-13-Nitrooctadec-12-enoic Acid

Synonyms

CHEMBL540732; (E)-13-Nitrooctadec-12-enoic Acid

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)-13-nitrooctadec-12-enoic acid
Canonical SMILES: CCCCC/C(=C\\CCCCCCCCCCC(=O)O)/[N+](=O)[O-]
InChI: InChI=1S/C18H33NO4/c1-2-3-11-14-17(19(22)23)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
InChIKey: PQAOIUQONUIELV-BMRADRMJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor alpha (PPARA)	TTJ584C	PPARA_HUMAN	Inhibitor	[1]
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Peroxisome proliferator-activated receptor alpha (PPARA)	DTT	PPARA	1.74E-01	-0.17	-0.3

Molecular Expression Atlas (MEA)

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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.