rigosertib   Click here for help

GtoPdb Ligand ID: 7833

Synonyms: Estybon® (proposed trade name) | ON-01910 | ON01910.Na
PDB Ligand
Compound class: Synthetic organic
Comment: Rigosertib is a dual kinase inhibitor, affecting the phosphoinositide 3-kinase (PI3K) and polo-like kinase 1 (PLK1) pathways. Note that the inhibitory action on PLK1 has been disputed [2]. It is a non-ATP-competitive inhibitor, meaning it inhibits substrate binding to the enzyme.
Note that some bioactivity data may be associated with the sodium salt, PubChem CID 23696523.
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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 11
Topological polar surface area 128.77
Molecular weight 451.13
XLogP 2.28
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(OC)cc(c1C=CS(=O)(=O)Cc1ccc(c(c1)NCC(=O)O)OC)OC
Isomeric SMILES COc1cc(OC)cc(c1/C=C/S(=O)(=O)Cc1ccc(c(c1)NCC(=O)O)OC)OC
InChI InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]acetic acid
International Nonproprietary Names Click here for help
INN number INN
9516 rigosertib
Synonyms Click here for help
Estybon® (proposed trade name) | ON-01910 | ON01910.Na
Database Links Click here for help
CAS Registry No. 592542-59-1
ChEMBL Ligand CHEMBL1241855
GtoPdb PubChem SID 223366164
PubChem CID 6918736
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Wikipedia Rigosertib