1-(2,4-difluorobenzyl)-5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazole

ID: ALA3360963

Chembl Id: CHEMBL3360963

PubChem CID: 68655604

Max Phase: Preclinical

Molecular Formula: C22H15F5N2O2S2

Molecular Weight: 498.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1

Standard InChI:  InChI=1S/C22H15F5N2O2S2/c1-33(30,31)16-4-2-3-13(9-16)19-7-8-20(32-19)18-11-21(22(25,26)27)28-29(18)12-14-5-6-15(23)10-17(14)24/h2-11H,12H2,1H3

Standard InChI Key:  KMTFPMRUPSWRTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360963

   1-[(2,4-Difluorophenyl)methyl]-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: 498.50

Molecular Weight (Monoisotopic): 498.0495

AlogP: 6.03

#Rotatable Bonds: 5

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: 5.50

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.86

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