AZD5438   

GtoPdb Ligand ID: 8473

Synonyms: AZD 5438 | AZD-5438
Compound class: Synthetic organic
Comment: AZD5438 is a potent oral inhibitor of cyclin dependent kinases (CDKs) 1, 2 and 9 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 98.15
Molecular weight 371.14
XLogP 2.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C
Isomeric SMILES CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C
InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
InChI Key WJRRGYBTGDJBFX-UHFFFAOYSA-N
References
1. Byth KF, Thomas A, Hughes G, Forder C, McGregor A, Geh C, Oakes S, Green C, Walker M, Newcombe N et al.. (2009)
AZD5438, a potent oral inhibitor of cyclin-dependent kinases 1, 2, and 9, leads to pharmacodynamic changes and potent antitumor effects in human tumor xenografts.
Mol. Cancer Ther., 8 (7): 1856-66. [PMID:19509270]
2. Malumbres M, Barbacid M. (2005)
Mammalian cyclin-dependent kinases.
Trends Biochem. Sci., 30 (11): 630-41. [PMID:16236519]
3. Ortega S, Malumbres M, Barbacid M. (2002)
Cyclin D-dependent kinases, INK4 inhibitors and cancer.
Biochim. Biophys. Acta, 1602 (1): 73-87. [PMID:11960696]
4. Santamaria D, Ortega S. (2006)
Cyclins and CDKS in development and cancer: lessons from genetically modified mice.
Front. Biosci., 11: 1164-88. [PMID:16146805]
5. Shapiro GI. (2006)
Cyclin-dependent kinase pathways as targets for cancer treatment.
J. Clin. Oncol., 24 (11): 1770-83. [PMID:16603719]