ID: ALA3910597

Max Phase: Preclinical

Molecular Formula: C29H28Cl3FN2O4S

Molecular Weight: 625.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2Cl)c(C(C)(C)c2c(Cl)cccc2Cl)n1

Standard InChI:  InChI=1S/C29H28Cl3FN2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-21(23)32)17-12-22(33)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3

Standard InChI Key:  PCAWBEDTJCPNOG-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: 625.98

Molecular Weight (Monoisotopic): 624.0819

AlogP: 7.09

#Rotatable Bonds: 7

Polar Surface Area: 92.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.64

CX Basic pKa: 4.79

CX LogP: 6.78

CX LogD: 6.78

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.80

References

1. Kick EK, Busch BB, Martin R, Stevens WC, Bollu V, Xie Y, Boren BC, Nyman MC, Nanao MH, Nguyen L, Plonowski A, Schulman IG, Yan G, Zhang H, Hou X, Valente MN, Narayanan R, Behnia K, Rodrigues AD, Brock B, Smalley J, Cantor GH, Lupisella J, Sleph P, Grimm D, Ostrowski J, Wexler RR, Kirchgessner T, Mohan R..  (2016)  Discovery of Highly Potent Liver X Receptor β Agonists.,  7  (12): [PMID:27994765] [10.1021/acsmedchemlett.6b00234]

Source

Source(1):

• Scientific Literature