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

ID: ALA5181636

Chembl Id: CHEMBL5181636

PubChem CID: 168272858

Max Phase: Preclinical

Molecular Formula: C25H22ClF3N6O3

Molecular Weight: 546.94

Names and Identifiers

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4cccc(C(F)(F)F)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C25H22ClF3N6O3/c1-31-24-32-9-14-7-17(23(36)35(22(14)34-24)10-21-37-11-15(30)12-38-21)16-6-5-13(8-18(16)26)19-3-2-4-20(33-19)25(27,28)29/h2-9,15,21H,10-12,30H2,1H3,(H,31,32,34)/t15-,21-

Standard InChI Key:  HWJXHFSDLKCNIG-WEHONNDLSA-N

Alternative Forms

1. Parent:

   

   ALA5181636

   ---

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: 546.94

Molecular Weight (Monoisotopic): 546.1394

AlogP: 3.93

#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: 3.96

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -0.94

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