ID: ALA3609365

Max Phase: Preclinical

Molecular Formula: C24H27F3O5

Molecular Weight: 452.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCC(=O)O)cc1

Standard InChI:  InChI=1S/C24H27F3O5/c1-23(2,3)32-22(30)20-14-18(24(25,26)27)11-10-17(20)15-31-19-12-8-16(9-13-19)6-4-5-7-21(28)29/h8-14H,4-7,15H2,1-3H3,(H,28,29)

Standard InChI Key:  XYKQZXFLXTYSNL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 452.47

Molecular Weight (Monoisotopic): 452.1811

AlogP: 6.04

#Rotatable Bonds: 9

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.37

CX Basic pKa:

CX LogP: 6.45

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -0.50

References

1. Matsui Y, Yamaguchi T, Yamazaki T, Yoshida M, Arai M, Terasaka N, Honzumi S, Wakabayashi K, Hayashi S, Nakai D, Hanzawa H, Tamaki K..  (2015)  Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists.,  25  (18): [PMID:26238323] [10.1016/j.bmcl.2015.07.047]

Source

Source(1):

• Scientific Literature