methyl 1-(2-chlorophenyl)-5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-1H-pyrazole-3-carboxylate

ID: ALA3360968

Chembl Id: CHEMBL3360968

PubChem CID: 59631939

Max Phase: Preclinical

Molecular Formula: C22H17ClN2O4S2

Molecular Weight: 472.98

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H17ClN2O4S2/c1-29-22(26)17-13-19(25(24-17)18-9-4-3-8-16(18)23)21-11-10-20(30-21)14-6-5-7-15(12-14)31(2,27)28/h3-13H,1-2H3

Standard InChI Key:  ZXTOKWKHXXGVMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360968

   1-(2-chloro-phenyl)-5-[5-(3-methanesulfonyl-phenyl)thiophen-2-yl]-1H-pyrazole-3-carboxylic acid methyl ester

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: 472.98

Molecular Weight (Monoisotopic): 472.0318

AlogP: 5.11

#Rotatable Bonds: 5

Polar Surface Area: 78.26

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.60

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