Details of the Drug

General Information of Drug (ID: DMO38CP)

Drug Name

(E)-10-Nitrohexadec-9-enoic Acid

Synonyms

CHEMBL564368; (E)-10-Nitrohexadec-9-enoic Acid; 10-nitropalmitoleic acid; E-10-nitropalmitoleic acid; SCHEMBL15633718; WZWPBDQYCAJWSX-FYWRMAATSA-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)

299.41

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H29NO4
IUPAC Name: (E)-10-nitrohexadec-9-enoic acid
Canonical SMILES: CCCCCC/C(=C\\CCCCCCCC(=O)O)/[N+](=O)[O-]
InChI: InChI=1S/C16H29NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h13H,2-12,14H2,1H3,(H,18,19)/b15-13+
InChIKey: WZWPBDQYCAJWSX-FYWRMAATSA-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.