5F4N

Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)

5F4N の概要

• エントリーDOI: 10.2210/pdb5f4n/pdb
• 分子名称: Serine/threonine-protein kinase Chk1, methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate, 1,2-ETHANEDIOL, ... (5 entities in total)
• 機能のキーワード: inhibitor dna-damage chk1-potency herg-activity, transferase
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Nucleus: O14757
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 32628.46

構造登録者

Collins, I.,Garrett, M.D.,van Montfort, R.,Osborne, J.D.,Matthews, T.P.,McHardy, T.,Proisy, N.,Cheung, K.J.,Lainchbury, M.,Brown, N.,Walton, M.I.,Eve, P.D.,Boxall, K.J.,Hayes, A.,Henley, A.T.,Valenti, M.R.,De Haven Brandon, A.K.,Box, G.,Westwood, I.M.,Jamin, Y.,Robinson, S.P.,Leonard, P.,Reader, J.C.,Aherne, G.W.,Raynaud, F.I.,Eccles, S.A. (登録日: 2015-12-03, 公開日: 2016-05-25, 最終更新日: 2016-06-22)

• 主引用文献: Osborne, J.D.,Matthews, T.P.,McHardy, T.,Proisy, N.,Cheung, K.M.,Lainchbury, M.,Brown, N.,Walton, M.I.,Eve, P.D.,Boxall, K.J.,Hayes, A.,Henley, A.T.,Valenti, M.R.,De Haven Brandon, A.K.,Box, G.,Jamin, Y.,Robinson, S.P.,Westwood, I.M.,van Montfort, R.L.,Leonard, P.M.,Lamers, M.B.,Reader, J.C.,Aherne, G.W.,Raynaud, F.I.,Eccles, S.A.,Garrett, M.D.,Collins, I.; Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).; J.Med.Chem., 59:5221-5237, 2016; PubMed: 27167172; DOI: 10.1021/acs.jmedchem.5b01938

実験手法

X-RAY DIFFRACTION (1.91 Å)