ID: ALA3609571

Max Phase: Preclinical

Molecular Formula: C27H25F3O5

Molecular Weight: 486.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C27H25F3O5/c1-26(2,3)35-25(33)23-15-21(27(28,29)30)11-8-20(23)16-34-22-12-9-19(10-13-22)18-6-4-17(5-7-18)14-24(31)32/h4-13,15H,14,16H2,1-3H3,(H,31,32)

Standard InChI Key:  YOYQINDKUAALSH-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: 486.49

Molecular Weight (Monoisotopic): 486.1654

AlogP: 6.53

#Rotatable Bonds: 7

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: 4.47

CX Basic pKa:

CX LogP: 6.76

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.64

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