Molecule ID: 10180

IUPAC Name: 1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one

Description: The molecule is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen.

SMILES: CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12

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

InChI: InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3

Molecular Properties:
- Polar Surface Area: 57.6 Ų
- LogP: 4.0