trodusquemine

Ligand id: 9733

Name: trodusquemine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 20
Topological polar surface area 154.32
Molecular weight 684.52
XLogP 6.31
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
International Nonproprietary Names
INN number INN
8284 trodusquemine
Synonyms
MSI-1436 | MSI1436
Comments
Trodusquemine is a naturally-occurring compound that acts as an allosteric (noncompetitive) inhibitor of protein tyrosine phosphatase 1B (PTPN1) [1]. PTPN1 inhibitors are being evaluated for potential anti-type 2 diabetes effects.
Database Links
BindingDB Ligand 50333649
CAS Registry No. 186139-09-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL508583
GtoPdb PubChem SID 354702209
PubChem CID 9917968
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