ID: ALA3609366

Max Phase: Preclinical

Molecular Formula: C25H29F3O5

Molecular Weight: 466.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H29F3O5/c1-24(2,3)33-23(31)21-15-19(25(26,27)28)12-11-18(21)16-32-20-13-9-17(10-14-20)7-5-4-6-8-22(29)30/h9-15H,4-8,16H2,1-3H3,(H,29,30)

Standard InChI Key:  COOJONBYPNAJKZ-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: 466.50

Molecular Weight (Monoisotopic): 466.1967

AlogP: 6.43

#Rotatable Bonds: 10

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: 4.64

CX Basic pKa:

CX LogP: 6.89

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -0.45

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