(9Z,12Z,15Z)-4-(trifluoromethyl)phenyl octadeca-9,12,15-trienoate

ID: ALA5285700

Chembl Id: CHEMBL5285700

Max Phase: Preclinical

Molecular Formula: C25H33F3O2

Molecular Weight: 422.53

Names and Identifiers

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C25H33F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-18-22(19-21-23)25(26,27)28/h3-4,6-7,9-10,18-21H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-

Standard InChI Key:  JZQZDGZQUXMFBE-PDBXOOCHSA-N

Alternative Forms

1. Parent:

   

   ALA5285700

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.53

Molecular Weight (Monoisotopic): 422.2433

AlogP: 8.20

#Rotatable Bonds: 14

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.74

CX LogD: 8.74

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.13

Np Likeness Score: 0.35

References

1. Tojo T, Maeda R, Kondo T, Yuasa M..  (2023)  Cancer cell growth suppressibility of ω-3 fatty acid whose carboxy group converted to ester group.,  84  [PMID:36801482] [10.1016/j.bmcl.2023.129191]

Source

Source(1):

• Scientific Literature