18c [PMID: 25901531]

Ligand id: 9227

Name: 18c [PMID: 25901531]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 106.95
Molecular weight 410.08
XLogP 3.26
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
8-(3,5-dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Database Links
ChEMBL Ligand CHEMBL3426781
PubChem CID 71660551
Search Google for chemical match using the InChIKey JYSLFQTWNRYWJT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JYSLFQTWNRYWJT
Search UniChem for chemical match using the InChIKey JYSLFQTWNRYWJT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JYSLFQTWNRYWJT
Comments
HSP90B1 is involved in the regulation of a restricted number of proteins and represents a potential target in many diseases. In the reference for this entry 18c had IC50 of 220 nM, selectivity for HSP90B1 over other paralogs and biological activity in several cellular models of inflammation as well as cancer [1].