2-(2-(2-(2,6-dichlorophenyl)propan-2-yl)-1-(3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-4-yl)propan-2-ol

ID: ALA3890276

Chembl Id: CHEMBL3890276

PubChem CID: 117951324

Max Phase: Preclinical

Molecular Formula: C28H28Cl2N2O3S

Molecular Weight: 543.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1

Standard InChI:  InChI=1S/C28H28Cl2N2O3S/c1-27(2,25-22(29)10-7-11-23(25)30)26-31-24(28(3,4)33)17-32(26)20-14-12-18(13-15-20)19-8-6-9-21(16-19)36(5,34)35/h6-17,33H,1-5H3

Standard InChI Key:  QTHAGUHHLRNGTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3890276

   2-[2-[2-(2,6-Dichlorophenyl)propan-2-yl]-1-[4-(3-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: 543.52

Molecular Weight (Monoisotopic): 542.1198

AlogP: 6.80

#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: 13.90

CX Basic pKa: 4.82

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.94

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