2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(2,6-dimethyl-phenyl)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

ID: ALA181095

Chembl Id: CHEMBL181095

PubChem CID: 44390884

Max Phase: Preclinical

Molecular Formula: C28H33N5O2

Molecular Weight: 471.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(C)cccc4C)c(=O)n(C)c3n2)cc1

Standard InChI:  InChI=1S/C28H33N5O2/c1-6-33(7-2)15-16-35-23-13-11-22(12-14-23)30-28-29-18-21-17-24(27(34)32(5)26(21)31-28)25-19(3)9-8-10-20(25)4/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,29,30,31)

Standard InChI Key:  BJIVPJOEDIEVGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA181095

   2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(2,6-dimethyl-phenyl)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

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: 471.61

Molecular Weight (Monoisotopic): 471.2634

AlogP: 5.08

#Rotatable Bonds: 9

Polar Surface Area: 72.28

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.37

CX LogP: 5.52

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.07

References

1. Palmer BD, Smaill JB, Rewcastle GW, Dobrusin EM, Kraker A, Moore CW, Steinkampf RW, Denny WA..  (2005)  Structure-activity relationships for 2-anilino-6-phenylpyrido[2,3-d]pyrimidin-7(8H)-ones as inhibitors of the cellular checkpoint kinase Wee1.,  15  (7): [PMID:15780636] [10.1016/j.bmcl.2005.01.079]

2. Du X, Li J, Luo X, Li R, Li F, Zhang Y, Shi J, He J..  (2020)  Structure-activity relationships of Wee1 inhibitors: A review.,  203  [PMID:32688199] [10.1016/j.ejmech.2020.112524]

Source

Source(1):

• Scientific Literature