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

ID: ALA3745734

Chembl Id: CHEMBL3745734

PubChem CID: 127038294

Max Phase: Preclinical

Molecular Formula: C25H24F2N6O2

Molecular Weight: 478.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4cc(Oc5ccc(F)cc5F)c(=O)n(C)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C25H24F2N6O2/c1-31-9-11-33(12-10-31)19-6-4-18(5-7-19)29-25-28-15-16-13-22(24(34)32(2)23(16)30-25)35-21-8-3-17(26)14-20(21)27/h3-8,13-15H,9-12H2,1-2H3,(H,28,29,30)

Standard InChI Key:  GKYFOENZCDZOCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3745734

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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: 478.50

Molecular Weight (Monoisotopic): 478.1929

AlogP: 3.89

#Rotatable Bonds: 5

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: 7.96

CX LogP: 4.05

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.47

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