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

ID: ALA3746959

Chembl Id: CHEMBL3746959

PubChem CID: 127042853

Max Phase: Preclinical

Molecular Formula: C25H23F2N5O3

Molecular Weight: 479.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21

Standard InChI:  InChI=1S/C25H23F2N5O3/c1-31-23-15(12-22(24(31)34)35-21-7-2-16(26)13-20(21)27)14-28-25(30-23)29-17-3-5-18(6-4-17)32-10-8-19(33)9-11-32/h2-7,12-14,19,33H,8-11H2,1H3,(H,28,29,30)

Standard InChI Key:  XEDGIPZEQQIPKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746959

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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: 479.49

Molecular Weight (Monoisotopic): 479.1769

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.80

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.24

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