ID: ALA3609364

Max Phase: Preclinical

Molecular Formula: C23H25F3O5

Molecular Weight: 438.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H25F3O5/c1-22(2,3)31-21(29)19-13-17(23(24,25)26)10-9-16(19)14-30-18-11-7-15(8-12-18)5-4-6-20(27)28/h7-13H,4-6,14H2,1-3H3,(H,27,28)

Standard InChI Key:  PTXMDACWAPJTCX-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: 438.44

Molecular Weight (Monoisotopic): 438.1654

AlogP: 5.65

#Rotatable Bonds: 8

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: 4.15

CX Basic pKa:

CX LogP: 6.00

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.59

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