alosetron   Click here for help

GtoPdb Ligand ID: 2296

Synonyms: GR68755 | Lotronex®
Approved drug PDB Ligand
alosetron is an approved drug (FDA (2002))
Compound class: Synthetic organic
Comment: Having been withdrawn by the manufacturer in 2000 following reports of severe adverse effects, the FDA approved a supplemental new drug application (2002) which allows remarketing of the drug, but under conditions of restricted use.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 53.92
Molecular weight 294.15
XLogP 2.32
No. Lipinski's rules broken 0
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Canonical SMILES O=C1N(CCc2c1c1ccccc1n2C)Cc1nc[nH]c1C
Isomeric SMILES O=C1N(CCc2c1c1ccccc1n2C)Cc1nc[nH]c1C
InChI InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2002))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
6906 alosetron
Synonyms Click here for help
GR68755 | Lotronex®
Database Links Click here for help
BindingDB Ligand 50131429
CAS Registry No. 122852-42-0
ChEBI CHEBI:253342
ChEMBL Ligand CHEMBL1110
DrugBank Ligand DB00969
DrugCentral Ligand 129
GtoPdb PubChem SID 135649921
PubChem CID 2099
Search Google for chemical match using the InChIKey JSWZEAMFRNKZNL-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey JSWZEAMFRNKZNL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JSWZEAMFRNKZNL-UHFFFAOYSA-N
Wikipedia Alosetron