tandospirone   Click here for help

GtoPdb Ligand ID: 55

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 69.64
Molecular weight 383.23
XLogP 1.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C2C1C1CCC2C1
Isomeric SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
InChI InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
InChI Key CEIJFEGBUDEYSX-FZDBZEDMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2S,6R,7S)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
International Nonproprietary Names Click here for help
INN number INN
6332 tandospirone
Database Links Click here for help
BindingDB Ligand 50099385
CAS Registry No. 87760-53-0 (source: Scifinder)
ChEMBL Ligand CHEMBL274047
DrugCentral Ligand 2563
GtoPdb PubChem SID 135651235
PubChem CID 91273
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Wikipedia Tandospirone