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

ID: ALA3746951

Chembl Id: CHEMBL3746951

PubChem CID: 127040991

Max Phase: Preclinical

Molecular Formula: C21H17F2N5O2

Molecular Weight: 409.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCCc3ccccn3)nc21

Standard InChI:  InChI=1S/C21H17F2N5O2/c1-28-19-13(10-18(20(28)29)30-17-6-5-14(22)11-16(17)23)12-26-21(27-19)25-9-7-15-4-2-3-8-24-15/h2-6,8,10-12H,7,9H2,1H3,(H,25,26,27)

Standard InChI Key:  SQTGBOUGRATZKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746951

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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: 409.40

Molecular Weight (Monoisotopic): 409.1350

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.41

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.59

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