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)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Serine/threonine-protein kinase Chk1	polymer	273	31457.2	1	UniProt (O14757) Pfam (PF00069) In PDB	Homo sapiens	CHK1 checkpoint homolog,Cell cycle checkpoint kinase,Checkpoint kinase-1
2	A	methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate	non-polymer		369.4	2	Chemie (5UY)
3	A	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
4	A	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
5		water	water		18.0	313	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	31457.2
Non-Polymers*	Number of molecules	8
	Total formula weight	1171.2
All*	Total formula weight	32628.5

*Water molecules are not included.