ID: ALA3360973

Max Phase: Preclinical

Molecular Formula: C27H25F3N2O3S

Molecular Weight: 514.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2C(F)(F)F)n1

Standard InChI:  InChI=1S/C27H25F3N2O3S/c1-26(2,33)24-17-32(25(31-24)16-20-7-4-5-10-23(20)27(28,29)30)21-13-11-18(12-14-21)19-8-6-9-22(15-19)36(3,34)35/h4-15,17,33H,16H2,1-3H3

Standard InChI Key:  LYVSLMPYMYETMJ-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: 514.57

Molecular Weight (Monoisotopic): 514.1538

AlogP: 5.78

#Rotatable Bonds: 6

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.91

CX Basic pKa: 5.09

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.18

References

1. Kick E, Martin R, Xie Y, Flatt B, Schweiger E, Wang TL, Busch B, Nyman M, Gu XH, Yan G, Wagner B, Nanao M, Nguyen L, Stout T, Plonowski A, Schulman I, Ostrowski J, Kirchgessner T, Wexler R, Mohan R..  (2015)  Liver X receptor (LXR) partial agonists: biaryl pyrazoles and imidazoles displaying a preference for LXRβ.,  25  (2): [PMID:25435151] [10.1016/j.bmcl.2014.11.029]

Source

Source(1):

• Scientific Literature