ID: ALA3609369

Max Phase: Preclinical

Molecular Formula: C26H23F3O5

Molecular Weight: 472.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H23F3O5/c1-25(2,3)34-24(32)22-14-20(26(27,28)29)11-8-19(22)15-33-21-12-9-17(10-13-21)16-4-6-18(7-5-16)23(30)31/h4-14H,15H2,1-3H3,(H,30,31)

Standard InChI Key:  PQWDHMJJNVMINS-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: 472.46

Molecular Weight (Monoisotopic): 472.1498

AlogP: 6.60

#Rotatable Bonds: 6

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: 4.08

CX Basic pKa:

CX LogP: 6.78

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.67

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