Rigosertib SodiumProduct ingredient for Rigosertib

Name
Rigosertib Sodium
Drug Entry
Rigosertib

Rigosertib has been used in trials studying the treatment and basic science of MDS, RAEB, Cancer, Hepatoma, and Neoplasms, among others.

Accession Number
DBSALT002144
Structure
Synonyms
Not Available
UNII
406FL5G00V
CAS Number
592542-60-4
Weight
Average: 473.47
Monoisotopic: 473.11203219
Chemical Formula
C21H24NNaO8S
InChI Key
VLQLUZFVFXYXQE-USRGLUTNSA-M
InChI
InChI=1S/C21H25NO8S.Na/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);/q;+1/p-1/b8-7+;
IUPAC Name
sodium 2-[(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetate
SMILES
[Na+].COC1=CC(OC)=C(\C=C\S(=O)(=O)CC2=CC=C(OC)C(NCC([O-])=O)=C2)C(OC)=C1
ChemSpider
5293926
ChEBI
145421
ChEMBL
CHEMBL2013119
Predicted Properties
PropertyValueSource
Water Solubility0.0295 mg/mLALOGPS
logP2.7ALOGPS
logP-0.25Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.27Chemaxon
pKa (Strongest Basic)5.24Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area123.22 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity127.34 m3·mol-1Chemaxon
Polarizability45.77 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon