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

ID: ALA5194644

Chembl Id: CHEMBL5194644

PubChem CID: 155289343

Max Phase: Preclinical

Molecular Formula: C25H24ClFN6O3

Molecular Weight: 510.96

Names and Identifiers

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4nc(C)ccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/t16-,21-

Standard InChI Key:  PTVQIBSBMWRMNS-OQIWPSSASA-N

Alternative Forms

1. Parent:

   

   ALA5194644

   ---

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: 510.96

Molecular Weight (Monoisotopic): 510.1582

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 117.18

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 2.97

CX LogD: 1.37

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -0.93

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