Molecule ID: 23696523

IUPAC Name: sodium;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetate

Description: The molecule is the sodium salt of rigosertib. It is an anti-cancer agent which has been granted Orphan Drug Designation by the FDA for use in patients with myelodysplastic syndromes (MDS). It has a role as a microtubule-destabilising agent, an antineoplastic agent, an EC 2.7.11.21 (polo kinase) inhibitor and an apoptosis inducer. It contains a rigosertib(1-).

SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]

SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][S][/C][=C][/S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O-1][=C][Ring1][=N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N].[Na+1]

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+;

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: nan