Details of the Drug

General Information of Drug (ID: DMULW35)

Drug Name

(E)-9-Nitrohexadec-9-enoicAcid

Synonyms

CHEMBL560513; (E)-9-Nitrohexadec-9-enoicAcid; 9-nitropalmitoleic acid; E-9-nitropalmitoleic acid; SCHEMBL15633556; YZNSJIAWRWPQGX-NTCAYCPXSA-N; (E)-9-Nitro-9-hexadecenoic acid; BDBM50295047

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)-9-nitrohexadec-9-enoic acid
Canonical SMILES: CCCCCC/C=C(\\CCCCCCCC(=O)O)/[N+](=O)[O-]
InChI: InChI=1S/C16H29NO4/c1-2-3-4-6-9-12-15(17(20)21)13-10-7-5-8-11-14-16(18)19/h12H,2-11,13-14H2,1H3,(H,18,19)/b15-12+
InChIKey: YZNSJIAWRWPQGX-NTCAYCPXSA-N

Cross-matching ID

PubChem CID: 44220886
TTD ID: D04FVX

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)

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.