Molecular Identity
Ketotifen
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID: 3827
Ketotifen is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is a member of piperidines, an organic heterotricyclic compound, an organosulfur heterocyclic compound, a cyclic ketone, a tertiary amino compound and an olefinic compound. It is a conjugate base of a ketotifen(1+).
2D Structure
Properties
C19H19NOS
Molecular Formula
309.40
Molecular Weight
g/mol
309.1187
Exact Mass
Da
3.2
XLogP
Drug-like (Lipinski: < 5)
48.6
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
3
H-Bond Acceptors
476
Complexity
SMILES
Canonical SMILES
SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1Isomeric SMILES
SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1Synonyms(20)
ketotifen34580-13-7KetotifeneKetotifenoKetotifenumHC 20-511DTXSID70231904,9-Dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-oneX49220T18GDTXCID203190CHEBI:9251110H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-4,9-dihydro-4-(1-methyl-4-piperidinylidene)-10h-benzo[4,5]cyclohepta[1,2-b]thiophen-10-oneKetotipheneKetotiphen
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ketotifen
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