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

ID: ALA3360964

Chembl Id: CHEMBL3360964

PubChem CID: 59632482

Max Phase: Preclinical

Molecular Formula: C21H14ClF3N2O2S2

Molecular Weight: 482.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1

Standard InChI:  InChI=1S/C21H14ClF3N2O2S2/c1-31(28,29)14-6-4-5-13(11-14)18-9-10-19(30-18)17-12-20(21(23,24)25)26-27(17)16-8-3-2-7-15(16)22/h2-12H,1H3

Standard InChI Key:  DIRKHQVAVLSYMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360964

   1-(2-Chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

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: 482.94

Molecular Weight (Monoisotopic): 482.0137

AlogP: 6.34

#Rotatable Bonds: 4

Polar Surface Area: 51.96

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.66

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]

2. El-Gendy BEM, Goher SS, Hegazy LS, Arief MMH, Burris TP..  (2018)  Recent Advances in the Medicinal Chemistry of Liver X Receptors.,  61  (24): [PMID:30004226] [10.1021/acs.jmedchem.8b00045]

Source

Source(1):

• Scientific Literature