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

ID: ALA3746973

Chembl Id: CHEMBL3746973

PubChem CID: 127040992

Max Phase: Preclinical

Molecular Formula: C25H23F2N5O2

Molecular Weight: 463.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCCCC4)cc3)nc21

Standard InChI:  InChI=1S/C25H23F2N5O2/c1-31-23-16(13-22(24(31)33)34-21-10-5-17(26)14-20(21)27)15-28-25(30-23)29-18-6-8-19(9-7-18)32-11-3-2-4-12-32/h5-10,13-15H,2-4,11-12H2,1H3,(H,28,29,30)

Standard InChI Key:  XSDBYWHPLWMHAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746973

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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: 463.49

Molecular Weight (Monoisotopic): 463.1820

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.40

CX LogP: 5.05

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.45

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