1-(2,4-difluorobenzyl)-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

ID: ALA3360961

Chembl Id: CHEMBL3360961

PubChem CID: 11496708

Max Phase: Preclinical

Molecular Formula: C26H15F5N2O2

Molecular Weight: 482.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O

Standard InChI:  InChI=1S/C26H15F5N2O2/c27-18-9-6-17(23(28)12-18)15-33-24(13-22(26(29,30)31)21(14-32)25(33)34)16-7-10-20(11-8-16)35-19-4-2-1-3-5-19/h1-13H,15H2

Standard InChI Key:  SWBBNSPWRVCYAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360961

   1-[(2,4-Difluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

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: 482.41

Molecular Weight (Monoisotopic): 482.1054

AlogP: 6.52

#Rotatable Bonds: 5

Polar Surface Area: 55.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.36

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