2-(1-(2-chlorophenyl)-5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-1H-pyrazol-3-yl)propan-2-ol

ID: ALA3360969

Chembl Id: CHEMBL3360969

PubChem CID: 59631866

Max Phase: Preclinical

Molecular Formula: C23H21ClN2O3S2

Molecular Weight: 473.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1

Standard InChI:  InChI=1S/C23H21ClN2O3S2/c1-23(2,27)22-14-19(26(25-22)18-10-5-4-9-17(18)24)21-12-11-20(30-21)15-7-6-8-16(13-15)31(3,28)29/h4-14,27H,1-3H3

Standard InChI Key:  SALZQMSOIKCKNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360969

   2-[1-(2-Chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-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: 473.02

Molecular Weight (Monoisotopic): 472.0682

AlogP: 5.55

#Rotatable Bonds: 5

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.76

CX Basic pKa: 0.38

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.33

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