2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(2,6-dimethyl-phenyl)-5,8-dimethyl-8H-pyrido[2,3-d]pyrimidin-7-one

ID: ALA180821

Chembl Id: CHEMBL180821

PubChem CID: 44390497

Max Phase: Preclinical

Molecular Formula: C29H35N5O2

Molecular Weight: 485.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1ccc(Nc2ncc3c(C)c(-c4c(C)cccc4C)c(=O)n(C)c3n2)cc1

Standard InChI:  InChI=1S/C29H35N5O2/c1-7-34(8-2)16-17-36-23-14-12-22(13-15-23)31-29-30-18-24-21(5)26(28(35)33(6)27(24)32-29)25-19(3)10-9-11-20(25)4/h9-15,18H,7-8,16-17H2,1-6H3,(H,30,31,32)

Standard InChI Key:  SCXAQLWEFWQGGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA180821

   2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(2,6-dimethyl-phenyl)-5,8-dimethyl-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: 485.63

Molecular Weight (Monoisotopic): 485.2791

AlogP: 5.38

#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: 5.82

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.12

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