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

ID: ALA5180834

Chembl Id: CHEMBL5180834

PubChem CID: 155289341

Max Phase: Preclinical

Molecular Formula: C31H29ClN6O4

Molecular Weight: 585.06

Names and Identifiers

Canonical SMILES:  COc1ccccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28-

Standard InChI Key:  OPWAUHSYJGDGRB-BFZJZIARSA-N

Alternative Forms

1. Parent:

   

   ALA5180834

   ---

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: 585.06

Molecular Weight (Monoisotopic): 584.1939

AlogP: 4.93

#Rotatable Bonds: 7

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: 12.64

CX Basic pKa: 9.00

CX LogP: 4.64

CX LogD: 3.03

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.27

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