compound 1a [PMID: 24900749]   Click here for help

GtoPdb Ligand ID: 8128

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 1a was developed as a casein kinase 2 (CK2) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 107.14
Molecular weight 361.17
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cnn2c1nc(Nc1ccc(c(c1)NC(=O)C)C)cc2NC1CC1
Isomeric SMILES N#Cc1cnn2c1nc(Nc1ccc(c(c1)NC(=O)C)C)cc2NC1CC1
InChI InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25)
InChI Key GDSQVLMYYCNAGP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide
Database Links Click here for help
BindingDB Ligand 50437434
ChEMBL Ligand CHEMBL2409175
GtoPdb PubChem SID 249565808
PubChem CID 72163809
RCSB PDB Ligand 5Y2
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SynPHARM 81435 (in complex with casein kinase 2, alpha 1 polypeptide subunit)