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

ID: ALA3746022

Chembl Id: CHEMBL3746022

PubChem CID: 127042855

Max Phase: Preclinical

Molecular Formula: C22H26F2N6O2

Molecular Weight: 444.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCNc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1

Standard InChI:  InChI=1S/C22H26F2N6O2/c1-28-8-10-30(11-9-28)7-3-6-25-22-26-14-15-12-19(21(31)29(2)20(15)27-22)32-18-5-4-16(23)13-17(18)24/h4-5,12-14H,3,6-11H2,1-2H3,(H,25,26,27)

Standard InChI Key:  XOEYHIASLQUJLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746022

   ---

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: 444.49

Molecular Weight (Monoisotopic): 444.2085

AlogP: 2.45

#Rotatable Bonds: 7

Polar Surface Area: 75.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.05

CX LogP: 2.05

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.50

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