CCT245737   Click here for help

GtoPdb Ligand ID: 9187

Synonyms: compound 4 [PMID: 27167172]
Compound class: Synthetic organic
Comment: CCT245737 is a potent, selective and orally available inhibitor of serine-threonine kinase CHK1 [1], with preclinical activity in RAS mutant non-small cell lung cancer and Eμ-MYC driven B-cell lymphoma [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 107.78
Molecular weight 379.14
XLogP 0.57
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1cnc(cn1)Nc1ncc(c(c1)NCC1CNCCO1)C(F)(F)F
Isomeric SMILES N#Cc1cnc(cn1)Nc1ncc(c(c1)NC[C@H]1CNCCO1)C(F)(F)F
InChI InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/t11-/m1/s1
1. Osborne JD, Matthews TP, McHardy T, Proisy N, Cheung KM, Lainchbury M, Brown N, Walton MI, Eve PD, Boxall KJ et al.. (2016)
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 (11): 5221-37. [PMID:27167172]
2. Walton MI, Eve PD, Hayes A, Henley AT, Valenti MR, De Haven Brandon AK, Box G, Boxall KJ, Tall M, Swales K et al.. (2016)
The clinical development candidate CCT245737 is an orally active CHK1 inhibitor with preclinical activity in RAS mutant NSCLC and Eµ-MYC driven B-cell lymphoma.
Oncotarget, 7 (3): 2329-42. [PMID:26295308]