GR 218,231   Click here for help

GtoPdb Ligand ID: 70

Synonyms: GR 218231 | GR218231
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 9
Topological polar surface area 54.99
Molecular weight 415.22
XLogP 4.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCN(C1CCc2c(C1)ccc(c2)CS(=O)(=O)c1ccc(cc1)OC)CCC
Isomeric SMILES CCCN([C@@H]1CCc2c(C1)ccc(c2)CS(=O)(=O)c1ccc(cc1)OC)CCC
InChI InChI=1S/C24H33NO3S/c1-4-14-25(15-5-2)22-9-8-20-16-19(6-7-21(20)17-22)18-29(26,27)24-12-10-23(28-3)11-13-24/h6-7,10-13,16,22H,4-5,8-9,14-15,17-18H2,1-3H3/t22-/m1/s1
InChI Key HUXFXXWYIRBVJR-JOCHJYFZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-6-[(4-methoxyphenyl)sulfonylmethyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
Synonyms Click here for help
GR 218231 | GR218231
Database Links Click here for help
ChEMBL Ligand CHEMBL131556
GtoPdb PubChem SID 135650317
PubChem CID 5312124
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