ipsapirone   Click here for help

GtoPdb Ligand ID: 42

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 95.09
Molecular weight 401.15
XLogP 1.53
No. Lipinski's rules broken 0
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Canonical SMILES O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(CC1)c1ncccn1
Isomeric SMILES O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(CC1)c1ncccn1
InChI InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
5774 ipsapirone
Database Links Click here for help
Specialist databases
GPCRdb Ligand ipsapirone
Other databases
BindingDB Ligand 50005127
CAS Registry No. 95847-70-4 (source: Scifinder)
ChEMBL Ligand CHEMBL8412
GtoPdb PubChem SID 135650411
PubChem CID 56971
Search Google for chemical match using the InChIKey TZJUVVIWVWFLCD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TZJUVVIWVWFLCD
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UniChem Compound Search for chemical match using the InChIKey TZJUVVIWVWFLCD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey TZJUVVIWVWFLCD-UHFFFAOYSA-N
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Ipsapirone (links to external site)
Cat. No. 1869