2-(2-(2-(2-chloro-3-fluorophenyl)propan-2-yl)-1-(3'-fluoro-4'-(hydroxymethyl)-5'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-4-yl)propan-2-ol

ID: ALA3953927

Chembl Id: CHEMBL3953927

PubChem CID: 49822225

Max Phase: Preclinical

Molecular Formula: C29H29ClF2N2O4S

Molecular Weight: 575.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2cccc(F)c2Cl)n1

Standard InChI:  InChI=1S/C29H29ClF2N2O4S/c1-28(2,21-7-6-8-22(31)26(21)30)27-33-25(29(3,4)36)15-34(27)19-11-9-17(10-12-19)18-13-23(32)20(16-35)24(14-18)39(5,37)38/h6-15,35-36H,16H2,1-5H3

Standard InChI Key:  IQFPWMNABYUYJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3953927

   2-[2-[2-(2-Chloro-3-fluorophenyl)propan-2-yl]-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol

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

Calculated Properties

Molecular Weight: 575.08

Molecular Weight (Monoisotopic): 574.1505

AlogP: 5.92

#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: 4.85

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -0.89

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