compound 5b [PMID: 24900464]   Click here for help

GtoPdb Ligand ID: 8171

Compound class: Synthetic organic
Comment: Compound 5b is one of the analogues designed in a medicinal chemistry study to identify inhibitors of casein kinase 2 (CK2) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 110.9
Molecular weight 371.15
XLogP 2.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cnn2c1nc(cc2NC1CC1)c1c[nH]c2c1cc(cc2)NC(=O)C
Isomeric SMILES N#Cc1cnn2c1nc(cc2NC1CC1)c1c[nH]c2c1cc(cc2)NC(=O)C
InChI InChI=1S/C20H17N7O/c1-11(28)24-14-4-5-17-15(6-14)16(10-22-17)18-7-19(25-13-2-3-13)27-20(26-18)12(8-21)9-23-27/h4-7,9-10,13,22,25H,2-3H2,1H3,(H,24,28)
InChI Key UZZGMJZTCZOSGC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL2062581
GtoPdb PubChem SID 249565851
PubChem CID 70694814
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