compound 3 [PMID: 19097791]

Ligand id: 8185

Name: compound 3 [PMID: 19097791]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 93.3
Molecular weight 454.21
XLogP 3.71
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-indazol-6-yl}phenol
Database Links
BindingDB Ligand 35167
ChEMBL Ligand CHEMBL514197
PubChem CID 91623358
Search Google for chemical match using the InChIKey KKMLIJHOUUKCSW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KKMLIJHOUUKCSW
Search UniChem for chemical match using the InChIKey KKMLIJHOUUKCSW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KKMLIJHOUUKCSW
Comments
Compound 3 is one of the analogues assessed in the search for PKCζ selective inhibitors [1]. Compound 3 is equipotent against PKCζ and CDK2 kinase activities [1].
PubChem CID 91623358 represents an alternative tautomer of this chemical structure.