capeserod   Click here for help

GtoPdb Ligand ID: 29

Synonyms: SL65.0155
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 95.75
Molecular weight 456.16
XLogP 3.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1c(Cl)cc(c2c1OCCO2)c1nn(c(=O)o1)C1CCN(CC1)CCc1ccccc1
Isomeric SMILES Nc1c(Cl)cc(c2c1OCCO2)c1nn(c(=O)o1)C1CCN(CC1)CCc1ccccc1
InChI InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2
InChI Key MDBNTXARNGRHEV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-one
International Nonproprietary Names Click here for help
INN number INN
8688 capeserod
Synonyms Click here for help
SL65.0155
Database Links Click here for help
CAS Registry No. 769901-96-4 (source: Scifinder)
ChEMBL Ligand CHEMBL2027925
GtoPdb PubChem SID 135651059
PubChem CID 9805719
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