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TitleIntroduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722).
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 8226-8240, Year 2018
Publish dateJul 19, 2018 (structure data deposition date)
AuthorsWoodward, H.L. / Innocenti, P. / Cheung, K.J. / Hayes, A. / Roberts, J. / Henley, A.T. / Faisal, A. / Mak, G.W. / Box, G. / Westwood, I.M. ...Woodward, H.L. / Innocenti, P. / Cheung, K.J. / Hayes, A. / Roberts, J. / Henley, A.T. / Faisal, A. / Mak, G.W. / Box, G. / Westwood, I.M. / Cronin, N. / Carter, M. / Valenti, M. / De Haven Brandon, A. / O'Fee, L. / Saville, H. / Schmitt, J. / Burke, R. / Broccatelli, F. / van Montfort, R.L.M. / Raynaud, F.I. / Eccles, S.A. / Linardopoulos, S. / Blagg, J. / Hoelder, S.
External linksJ. Med. Chem. / PubMed:30199249
MethodsX-ray diffraction
Resolution2.48 Å
Structure data

PDB-6h3k:
Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722.
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

Chemicals

ChemComp-FMW:
~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine

ChemComp-7PE:
2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Kinase / Spindle assembly checkpoint / mitosis

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