6-(2,4-Difluorophenoxy)-2-(1-methanesulfonyl-piperidin-4-ylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

ID: ALA3747699

Chembl Id: CHEMBL3747699

PubChem CID: 20626909

Max Phase: Preclinical

Molecular Formula: C20H21F2N5O4S

Molecular Weight: 465.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21

Standard InChI:  InChI=1S/C20H21F2N5O4S/c1-26-18-12(9-17(19(26)28)31-16-4-3-13(21)10-15(16)22)11-23-20(25-18)24-14-5-7-27(8-6-14)32(2,29)30/h3-4,9-11,14H,5-8H2,1-2H3,(H,23,24,25)

Standard InChI Key:  VTLGULPGZSNOSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747699

   6-(2,4-Difluorophenoxy)-8-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

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: 465.48

Molecular Weight (Monoisotopic): 465.1282

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 106.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.56

CX LogP: 0.87

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.62

References

1. Simon-Szabó L, Kokas M, Greff Z, Boros S, Bánhegyi P, Zsákai L, Szántai-Kis C, Vantus T, Mandl J, Bánhegyi G, Vályi-Nagy I, Őrfi L, Ullrich A, Csala M, Kéri G..  (2016)  Novel compounds reducing IRS-1 serine phosphorylation for treatment of diabetes.,  26  (2): [PMID:26704265] [10.1016/j.bmcl.2015.11.099]

Source

Source(1):

• Scientific Literature