Molecule ID: 285666

IUPAC Name: 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one;methanesulfonic acid

Description: The molecule is a methanesulfonate salt resulting from the reaction of equimolar amounts of hycanthone and methanesulfonic acid. It was formerly used as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as an alkylating agent, a mutagen and a schistosomicide drug. It contains a hycanthone(1+).

SMILES: CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12.CS(=O)(=O)O

SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][O].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]

InChI: InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4)

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: nan