amibegron   Click here for help

GtoPdb Ligand ID: 568

Synonyms: SR 58611 | SR-58,611A | SR-58611A | SR58611A
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 2
Rotatable bonds 9
Topological polar surface area 67.79
Molecular weight 403.16
XLogP 3.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)COc1ccc2c(c1)CC(CC2)NCC(c1cccc(c1)Cl)O
Isomeric SMILES CCOC(=O)COc1ccc2c(c1)C[C@H](CC2)NC[C@@H](c1cccc(c1)Cl)O
InChI InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1
InChI Key RDJQCOBTKKAQAH-FPOVZHCZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
International Nonproprietary Names Click here for help
INN number INN
8687 amibegron
Synonyms Click here for help
SR 58611 | SR-58,611A | SR-58611A | SR58611A
Database Links Click here for help
CAS Registry No. 121524-08-1
ChEMBL Ligand CHEMBL1193948
GtoPdb PubChem SID 135651081
PubChem CID 3035442
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