(7E)-9-oxohexadec-7-enoic acid

ID: ALA4522023

Chembl Id: CHEMBL4522023

PubChem CID: 75201659

Max Phase: Preclinical

Molecular Formula: C16H28O3

Molecular Weight: 268.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)/C=C/CCCCCC(=O)O

Standard InChI:  InChI=1S/C16H28O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13H,2-9,11-12,14H2,1H3,(H,18,19)/b13-10+

Standard InChI Key:  HPFYZBFCKCJWJR-JLHYYAGUSA-N

Alternative Forms

1. Parent:

   

   ALA4522023

   (E)-9-oxohexadec-7-enoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 268.40

Molecular Weight (Monoisotopic): 268.2038

AlogP: 4.51

#Rotatable Bonds: 13

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.49

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 2.26

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.39

Np Likeness Score: 1.40

References

1. Arnesen H, Haj-Yasein NN, Tungen JE, Soedling H, Matthews J, Paulsen SM, Nebb HI, Sylte I, Hansen TV, Sæther T..  (2019)  Molecular modelling, synthesis, and biological evaluations of a 3,5-disubstituted isoxazole fatty acid analogue as a PPARα-selective agonist.,  27  (18): [PMID:31351846] [10.1016/j.bmc.2019.07.032]

2. Sæther T,Paulsen SM,Tungen JE,Vik A,Aursnes M,Holen T,Hansen TV,Nebb HI.  (2018)  Synthesis and biological evaluations of marine oxohexadecenoic acids: PPARα/γ dual agonism and anti-diabetic target gene effects.,  155  [PMID:29940464] [10.1016/j.ejmech.2018.06.034]

Source

Source(1):

• Scientific Literature