P6949   

GtoPdb Ligand ID: 8877

Compound class: Synthetic organic
Comment: P6949 is a arylstibonate compound designed to inhibit Cdc25a (CDC25A; P30304) and Cdc25b (CDC25B; P30305) phosphatase activity [1]. It also inhibits protein tyrosine phosphatase PTP-β (PTPRB, P23467) by ≥90%.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 94.83
Molecular weight 319.96
XLogP 1.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCc1cccc(c1)[Sb](=O)(O)O
Isomeric SMILES OC(=O)CCc1cccc(c1)[Sb](=O)(O)O
InChI InChI=1S/C9H9O2.2H2O.O.Sb/c10-9(11)7-6-8-4-2-1-3-5-8;;;;/h1-2,4-5H,6-7H2,(H,10,11);2*1H2;;/q;;;;+2/p-2
InChI Key VXMRXQJADBGVFN-UHFFFAOYSA-L
Classification
Compound class Synthetic organic
IUPAC Name
3-(3-stibonophenyl)propanoic acid
Database Links
ChEMBL Ligand CHEMBL2057662
GtoPdb PubChem SID 252827534
PubChem CID 24204784
Search Google for chemical match using the InChIKey VXMRXQJADBGVFN-UHFFFAOYSA-L
Search Google for chemicals with the same backbone VXMRXQJADBGVFN
Search UniChem for chemical match using the InChIKey VXMRXQJADBGVFN-UHFFFAOYSA-L
Search UniChem for chemicals with the same backbone VXMRXQJADBGVFN