(9Z,12Z,15Z)-4-methoxyphenyl octadeca-9,12,15-trienoate

ID: ALA5271386

Chembl Id: CHEMBL5271386

Max Phase: Preclinical

Molecular Formula: C25H36O3

Molecular Weight: 384.56

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(26)28-24-21-19-23(27-2)20-22-24/h4-5,7-8,10-11,19-22H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-

Standard InChI Key:  UEMUGQAPIYYIAR-YSTUJMKBSA-N

Alternative Forms

1. Parent:

   

   ALA5271386

   ---

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: 384.56

Molecular Weight (Monoisotopic): 384.2664

AlogP: 7.19

#Rotatable Bonds: 15

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.71

CX LogD: 7.71

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.14

Np Likeness Score: 0.72

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