ID: ALA5191280

Max Phase: Preclinical

Molecular Formula: C25H40O3

Molecular Weight: 388.59

Representations

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

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

Standard InChI Key:  CIMPQGIVIDVYGC-KTKRTIGZSA-N

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

Properties

Molecular Weight: 388.59

Molecular Weight (Monoisotopic): 388.2977

AlogP: 7.34

#Rotatable Bonds: 16

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: 8.67

CX LogD: 5.48

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: 0.40

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