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

ID: ALA5179229

Chembl Id: CHEMBL5179229

PubChem CID: 168277108

Max Phase: Preclinical

Molecular Formula: C26H27ClN6O3

Molecular Weight: 506.99

Names and Identifiers

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4cc(C)cc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C26H27ClN6O3/c1-14-6-15(2)31-22(7-14)16-4-5-19(21(27)9-16)20-8-17-10-30-26(29-3)32-24(17)33(25(20)34)11-23-35-12-18(28)13-36-23/h4-10,18,23H,11-13,28H2,1-3H3,(H,29,30,32)/t18-,23-

Standard InChI Key:  XDMARPCWPSMUIF-RXAXNXDRSA-N

Alternative Forms

1. Parent:

   

   ALA5179229

   ---

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: 506.99

Molecular Weight (Monoisotopic): 506.1833

AlogP: 3.53

#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: 3.34

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -0.79

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