Molecule ID: 168993

IUPAC Name: 2-hydroxybutanedioic acid;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine

Description: The molecule is a malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).

SMILES: CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O

SELFIES: [C][N][C][C][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2].[O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: nan