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

ID: ALA5200656

Chembl Id: CHEMBL5200656

PubChem CID: 168290771

Max Phase: Preclinical

Molecular Formula: C24H23ClN6O3

Molecular Weight: 478.94

Associated Items:

Names and Identifiers

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4ccccn4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C24H23ClN6O3/c1-27-24-29-10-15-8-18(17-6-5-14(9-19(17)25)20-4-2-3-7-28-20)23(32)31(22(15)30-24)11-21-33-12-16(26)13-34-21/h2-10,16,21H,11-13,26H2,1H3,(H,27,29,30)/t16-,21-

Standard InChI Key:  HPANRCQNPHMMEF-OQIWPSSASA-N

Alternative Forms

  1. Parent:

    ALA5200656

    ---

Associated Targets(Human)

SIK2 Tchem Serine/threonine-protein kinase SIK2 (1467 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SIK3 Tchem Serine/threonine-protein kinase SIK3 (566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STK24 Tchem Serine/threonine-protein kinase 24 (980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STK26 Tchem Serine/threonine-protein kinase MST4 (1915 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 478.94Molecular Weight (Monoisotopic): 478.1520AlogP: 2.92#Rotatable Bonds: 5
Polar Surface Area: 117.18Molecular Species: BASEHBA: 9HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.00CX LogP: 2.69CX LogD: 1.09
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.45Np Likeness Score: -0.90

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