compound 25 [PMID: 17935989]   Click here for help

GtoPdb Ligand ID: 8122

Compound class: Synthetic organic
Comment: Compound 25 is a checkpoint kinase 1 (CHK1) inhibitor. Its discovery is reported in [1] and this article provides screening results across a large kinase panel.
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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 3
Topological polar surface area 162.32
Molecular weight 471.09
XLogP 1.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ncc2nc1OCCCCOc1c(NC(=O)N2)cc(Cl)c(c1)NCc1cncs1
Isomeric SMILES N#Cc1ncc2nc1OCCCCOc1c(NC(=O)N2)cc(Cl)c(c1)NCc1cncs1
InChI InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)
InChI Key AZTMYWWWILJAKW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
BindingDB Ligand 50224883
ChEMBL Ligand CHEMBL248757
GtoPdb PubChem SID 249565802
PubChem CID 44444843
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