granisetron

Ligand id: 2300

Name: granisetron

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 50.16
Molecular weight 312.2
XLogP 2.57
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1993), EMA (2012))
IUPAC Name
1-methyl-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
International Nonproprietary Names
INN number INN
6230 granisetron
Synonyms
BRL 43694 | BRL-43694 | Kytril® | LY-278584 | Sancuso® | Sustol®
Comments
There is some ambiguity in that the FDA label specifies 1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide. The closest to this in PubChem is the 1S, 5R, as shown. However, the majority of the bioactivity data is linked to the enantiomer CID 3510.
Database Links
CAS Registry No. 109889-09-0 (source: Scifinder)
DrugBank Ligand DB00889
GtoPdb PubChem SID 135650322
PubChem CID 5284566
Search Google for chemical match using the InChIKey MFWNKCLOYSRHCJ-AGUYFDCRSA-N
Search Google for chemicals with the same backbone MFWNKCLOYSRHCJ
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Search UniChem for chemical match using the InChIKey MFWNKCLOYSRHCJ-AGUYFDCRSA-N
Search UniChem for chemicals with the same backbone MFWNKCLOYSRHCJ
Wikipedia Granisetron