8-(((2r,5r)-5-Amino-1,3-dioxan-2-yl)methyl)-6-(2-chloro-4-(3-methoxypyridin-2-yl)phenyl)-2-(methylamino)pyrido[2,3-d]-pyrimidin-7(8H)-one

ID: ALA5193137

Chembl Id: CHEMBL5193137

PubChem CID: 168290112

Max Phase: Preclinical

Molecular Formula: C25H25ClN6O4

Molecular Weight: 508.97

Names and Identifiers

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4ncccc4OC)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C25H25ClN6O4/c1-28-25-30-10-15-8-18(24(33)32(23(15)31-25)11-21-35-12-16(27)13-36-21)17-6-5-14(9-19(17)26)22-20(34-2)4-3-7-29-22/h3-10,16,21H,11-13,27H2,1-2H3,(H,28,30,31)/t16-,21-

Standard InChI Key:  XFDLZPVEEQEQIU-OQIWPSSASA-N

Alternative Forms

1. Parent:

   

   ALA5193137

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.97

Molecular Weight (Monoisotopic): 508.1626

AlogP: 2.92

#Rotatable Bonds: 6

Polar Surface Area: 126.41

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 2.54

CX LogD: 0.94

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -0.70

References

1. Tesch R, Rak M, Raab M, Berger LM, Kronenberger T, Joerger AC, Berger BT, Abdi I, Hanke T, Poso A, Strebhardt K, Sanhaji M, Knapp S..  (2021)  Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.,  64  (12.0): [PMID:34086472] [10.1021/acs.jmedchem.0c02144]

Source

Source(1):

• Scientific Literature