CCT245737   

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key YBYYWUUUGCNAHQ-LLVKDONJSA-N
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Molecular structure representations generated using Open Babel