compound 18c [PMID: 25901531]   Click here for help

GtoPdb Ligand ID: 9227

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 106.95
Molecular weight 410.08
XLogP 4.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(NCCCn1c(Sc2cc(Cl)cc(c2)Cl)nc2c1ncnc2N)C
Isomeric SMILES CC(NCCCn1c(Sc2cc(Cl)cc(c2)Cl)nc2c1ncnc2N)C
InChI InChI=1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-16-14(15(20)22-9-23-16)24-17(25)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5H2,1-2H3,(H2,20,22,23)
InChI Key JYSLFQTWNRYWJT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-(3,5-dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL3426781
GtoPdb PubChem SID 315661302
PubChem CID 71660551
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