(Z)-Ethyl 2-(3-(Pentadec-8-en-1-yl)phenoxy)acetate

ID: ALA5191595

Chembl Id: CHEMBL5191595

PubChem CID: 168284867

Max Phase: Preclinical

Molecular Formula: C25H40O3

Molecular Weight: 388.59

Names and Identifiers

Canonical SMILES:  CCCCCC/C=C\CCCCCCCc1cccc(OCC(=O)OCC)c1

Standard InChI:  InChI=1S/C25H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-20-24(21-23)28-22-25(26)27-4-2/h9-10,17,19-21H,3-8,11-16,18,22H2,1-2H3/b10-9-

Standard InChI Key:  WPJUNGSMJWIICZ-KTKRTIGZSA-N

Alternative Forms

1. Parent:

   

   ALA5191595

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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: 388.59

Molecular Weight (Monoisotopic): 388.2977

AlogP: 7.04

#Rotatable Bonds: 17

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.17

CX LogD: 8.17

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.16

Np Likeness Score: 0.03

References

1. Sahin C, Magomedova L, Ferreira TAM, Liu J, Tiefenbach J, Alves PS, Queiroz FJG, Oliveira AS, Bhattacharyya M, Grouleff J, Nogueira PCN, Silveira ER, Moreira DC, Leite JRSA, Brand GD, Uehling D, Poda G, Krause H, Cummins CL, Romeiro LAS..  (2022)  Phenolic Lipids Derived from Cashew Nut Shell Liquid to Treat Metabolic Diseases.,  65  (3.0): [PMID:35089724] [10.1021/acs.jmedchem.1c01542]

Source

Source(1):

• Scientific Literature