compound 1a [PMID: 24900749]

Ligand id: 8128

Name: compound 1a [PMID: 24900749]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 107.14
Molecular weight 361.17
XLogP 2
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide
Database Links
BindingDB Ligand 50437434
ChEMBL Ligand CHEMBL2409175
PubChem CID 72163809
RCSB PDB Ligand 5Y2
Search Google for chemical match using the InChIKey GDSQVLMYYCNAGP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GDSQVLMYYCNAGP
Search UniChem for chemical match using the InChIKey GDSQVLMYYCNAGP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GDSQVLMYYCNAGP
SynPHARM 81435 (in complex with casein kinase 2, alpha 1 polypeptide subunit)
Comments
Compound 1a was developed as a casein kinase 2 (CK2) inhibitor [1].