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

ID: ALA5169576

Chembl Id: CHEMBL5169576

PubChem CID: 155289344

Max Phase: Preclinical

Molecular Formula: C26H27ClN6O4

Molecular Weight: 522.99

Names and Identifiers

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4nc(C)ccc4OC)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22-

Standard InChI Key:  SPYPSRDGJWPJCB-VVOJOOEHSA-N

Alternative Forms

1. Parent:

   

   ALA5169576

   ---

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: 522.99

Molecular Weight (Monoisotopic): 522.1782

AlogP: 3.23

#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: 2.67

CX LogD: 1.07

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.71

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