4-methyl-2-(pyridin-2-yl)-6-((2,3,4-trifluorophenoxy)methyl)pyrimidine

ID: ALA3739712

Chembl Id: CHEMBL3739712

PubChem CID: 127040096

Max Phase: Preclinical

Molecular Formula: C17H12F3N3O

Molecular Weight: 331.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(COc2ccc(F)c(F)c2F)nc(-c2ccccn2)n1

Standard InChI:  InChI=1S/C17H12F3N3O/c1-10-8-11(23-17(22-10)13-4-2-3-7-21-13)9-24-14-6-5-12(18)15(19)16(14)20/h2-8H,9H2,1H3

Standard InChI Key:  ASKMLQHBZBMWBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739712

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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: 331.30

Molecular Weight (Monoisotopic): 331.0932

AlogP: 3.84

#Rotatable Bonds: 4

Polar Surface Area: 47.90

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.65

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.89

References

1. Waring MJ, Baker DJ, Bennett SNL, Dossetter AG, Fenwick M, Garcia R, Georgsson J, Groombridge SD, Loxham S, MacFaul PA, Maskill KG, Morgan D, Morrell J, Pointon H, Robb GR, Smith DM, Stokes S, Wilkinson G.  (2015)  Discovery of a series of 2-(pyridinyl)pyrimidines as potent antagonists of GPR40,  6  (6): [10.1039/C5MD00037H]

Source

Source(1):

• Scientific Literature