1-arylmethylpyrrolidin-2-yl ethanol amine   Click here for help

GtoPdb Ligand ID: 711

Synonyms: compound 26a [PMID: 16216508] [1]
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 8
Topological polar surface area 87.53
Molecular weight 433.22
XLogP 4.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)CN1CCCC1C(CNC(Cc1cc2c(s1)cccc2)(C)C)O
Isomeric SMILES N#Cc1cccc(c1)CN1CCC[C@@H]1[C@@H](CNC(Cc1cc2c(s1)cccc2)(C)C)O
InChI InChI=1S/C26H31N3OS/c1-26(2,15-22-14-21-9-3-4-11-25(21)31-22)28-17-24(30)23-10-6-12-29(23)18-20-8-5-7-19(13-20)16-27/h3-5,7-9,11,13-14,23-24,28,30H,6,10,12,15,17-18H2,1-2H3/t23-,24-/m1/s1
InChI Key HCLQARMRCPEALF-DNQXCXABSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{[(2R)-2-[(1R)-2-{[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]amino}-1-hydroxyethyl]pyrrolidin-1-yl]methyl}benzonitrile
Synonyms Click here for help
compound 26a [PMID: 16216508] [1]
Database Links Click here for help
BindingDB Ligand 50175363
ChEMBL Ligand CHEMBL200312
GtoPdb PubChem SID 135649657
PubChem CID 44405854
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