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

ID: ALA3745857

Chembl Id: CHEMBL3745857

PubChem CID: 127041569

Max Phase: Preclinical

Molecular Formula: C18H19F2N5O2

Molecular Weight: 375.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCNc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1

Standard InChI:  InChI=1S/C18H19F2N5O2/c1-24(2)7-6-21-18-22-10-11-8-15(17(26)25(3)16(11)23-18)27-14-5-4-12(19)9-13(14)20/h4-5,8-10H,6-7H2,1-3H3,(H,21,22,23)

Standard InChI Key:  RWBSDSJXLHIYCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3745857

   ---

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: 375.38

Molecular Weight (Monoisotopic): 375.1507

AlogP: 2.37

#Rotatable Bonds: 6

Polar Surface Area: 72.28

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.63

CX LogP: 2.14

CX LogD: 0.89

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.49

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