CCT244747   

GtoPdb Ligand ID: 8215

Synonyms: compound 26 [PMID: 23082860] [1]
Compound class: Synthetic organic
Comment: CCT244747 is reported as checkpoint kinase 1 (CHK1)-selective tool compound suitable for in vitro and in vivo pharmacological studies [1],
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 114.01
Molecular weight 408.2
XLogP 2.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1ncc(nc1OC(CN(C)C)C)Nc1ncc(c(c1)OC)c1cnn(c1)C
Isomeric SMILES N#Cc1ncc(nc1O[C@@H](CN(C)C)C)Nc1ncc(c(c1)OC)c1cnn(c1)C
InChI InChI=1S/C20H24N8O2/c1-13(11-27(2)3)30-20-16(7-21)22-10-19(26-20)25-18-6-17(29-5)15(9-23-18)14-8-24-28(4)12-14/h6,8-10,12-13H,11H2,1-5H3,(H,23,25,26)/t13-/m1/s1
InChI Key IENLGMOXAQMNEH-CYBMUJFWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-methoxy-5-(1-methylpyrazol-4-yl)pyridin-2-yl]amino]pyrazine-2-carbonitrile
Synonyms
compound 26 [PMID: 23082860] [1]
Database Links
ChEMBL Ligand CHEMBL2203843
GtoPdb PubChem SID 249565895
PubChem CID 54758482
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