3-methyl-1-(2-(pyridin-2-yl)-6-((2,3,4-trifluorophenoxy)methyl)pyrimidin-4-yl)azetidine-3-carbonitrile

ID: ALA3740291

Chembl Id: CHEMBL3740291

PubChem CID: 126961699

Max Phase: Preclinical

Molecular Formula: C21H16F3N5O

Molecular Weight: 411.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1

Standard InChI:  InChI=1S/C21H16F3N5O/c1-21(10-25)11-29(12-21)17-8-13(27-20(28-17)15-4-2-3-7-26-15)9-30-16-6-5-14(22)18(23)19(16)24/h2-8H,9,11-12H2,1H3

Standard InChI Key:  QKPUKWQKXUUTOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740291

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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: 411.39

Molecular Weight (Monoisotopic): 411.1307

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 74.93

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.13

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.60

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