SB 207710   Click here for help

GtoPdb Ligand ID: 257

Synonyms: SB207710
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 7
Topological polar surface area 74.02
Molecular weight 474.1
XLogP 3.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCN1CCC(CC1)COC(=O)c1cc(I)c(c2c1OCCO2)N
Isomeric SMILES CCCCN1CCC(CC1)COC(=O)c1cc(I)c(c2c1OCCO2)N
InChI InChI=1S/C19H27IN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
InChI Key FCKKCDRMGKXQDK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1-butylpiperidin-4-yl)methyl 5-amino-6-iodo-2,3-dihydro-1,4-benzodioxine-8-carboxylate
Synonyms Click here for help
SB207710
Database Links Click here for help
BindingDB Ligand 50327858
ChEMBL Ligand CHEMBL114112
GtoPdb PubChem SID 135650986
PubChem CID 5311423
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