SCH 37370   Click here for help

GtoPdb Ligand ID: 1853

Synonyms: respatadine | Sch-37370
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 33.2
Molecular weight 352.13
XLogP 3.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)C(=O)C)nccc1
Isomeric SMILES Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)C(=O)C)nccc1
InChI InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChI Key FLTBEMVEAFMWDD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}piperidin-1-yl)ethan-1-one
Synonyms Click here for help
respatadine | Sch-37370
Database Links Click here for help
BindingDB Ligand 50007473
CAS Registry No. 117796-52-8 (source: Scifinder)
ChEMBL Ligand CHEMBL10971
GtoPdb PubChem SID 135651026
PubChem CID 60680
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