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

ID: ALA3741735

Chembl Id: CHEMBL3741735

PubChem CID: 127041988

Max Phase: Preclinical

Molecular Formula: C20H15F4N3O3

Molecular Weight: 421.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(OCc2cc(OCC3(F)COC3)nc(-c3ccccn3)n2)c(F)c1F

Standard InChI:  InChI=1S/C20H15F4N3O3/c21-13-4-5-15(18(23)17(13)22)29-8-12-7-16(30-11-20(24)9-28-10-20)27-19(26-12)14-3-1-2-6-25-14/h1-7H,8-11H2

Standard InChI Key:  WIDRMOABSDIADZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741735

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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: 421.35

Molecular Weight (Monoisotopic): 421.1050

AlogP: 3.65

#Rotatable Bonds: 7

Polar Surface Area: 66.36

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.76

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.43

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