ID: ALA5268342

Max Phase: Preclinical

Molecular Formula: C28H25F3O5

Molecular Weight: 498.50

Representations

Canonical SMILES:  COc1cc(O)c(C(=O)O)c(CC(=O)c2cccc(-c3ccccc3C(F)(F)F)c2)c1CC=C(C)C

Standard InChI:  InChI=1S/C28H25F3O5/c1-16(2)11-12-20-21(26(27(34)35)24(33)15-25(20)36-3)14-23(32)18-8-6-7-17(13-18)19-9-4-5-10-22(19)28(29,30)31/h4-11,13,15,33H,12,14H2,1-3H3,(H,34,35)

Standard InChI Key:  PAOHVKLCCJXLHN-UHFFFAOYSA-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: 498.50

Molecular Weight (Monoisotopic): 498.1654

AlogP: 6.72

#Rotatable Bonds: 8

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.83

CX Basic pKa:

CX LogP: 7.47

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: 0.40

References

1. Xu XT, Shi LY, Ban YJ, Luo BL, Zhu GF, Guo B, Tang L, Sang ZP, Wang JT..  (2023)  Design, synthesis and biological evaluation of cajanonic acid A analogues as potent PPAR γ antagonists.,  80  [PMID:36414176] [10.1016/j.bmcl.2022.129081]

Source

Source(1):

• Scientific Literature