2-(4-(5-(5-cyano-1-(2,4-difluorobenzyl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridin-2-yl)thiophen-2-yl)-3-methylphenyl)acetic acid

ID: ALA3360962

Chembl Id: CHEMBL3360962

PubChem CID: 66797441

Max Phase: Preclinical

Molecular Formula: C27H17F5N2O3S

Molecular Weight: 544.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(F)cc2F)s1

Standard InChI:  InChI=1S/C27H17F5N2O3S/c1-14-8-15(9-25(35)36)2-5-18(14)23-6-7-24(38-23)22-11-20(27(30,31)32)19(12-33)26(37)34(22)13-16-3-4-17(28)10-21(16)29/h2-8,10-11H,9,13H2,1H3,(H,35,36)

Standard InChI Key:  WZMZHHPXANSLBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360962

   2-[4-[5-[5-Cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-3-methylphenyl]acetic acid

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: 544.50

Molecular Weight (Monoisotopic): 544.0880

AlogP: 6.40

#Rotatable Bonds: 6

Polar Surface Area: 83.09

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.96

CX Basic pKa: ┄

CX LogP: 5.68

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.20

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