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

ID: ALA5175296

Chembl Id: CHEMBL5175296

PubChem CID: 155289342

Max Phase: Preclinical

Molecular Formula: C25H23ClF2N6O3

Molecular Weight: 528.95

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H23ClF2N6O3/c1-30-25-31-9-14-7-17(24(35)34(23(14)33-25)10-21-36-11-15(29)12-37-21)16-6-5-13(8-18(16)26)19-3-2-4-20(32-19)22(27)28/h2-9,15,21-22H,10-12,29H2,1H3,(H,30,31,33)/t15-,21-

Standard InChI Key:  SPTBMDXMZIQSLW-WEHONNDLSA-N

Alternative Forms

1. Parent:

   

   ALA5175296

   ---

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: 528.95

Molecular Weight (Monoisotopic): 528.1488

AlogP: 3.85

#Rotatable Bonds: 6

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: 3.24

CX LogD: 1.64

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.95

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