tecalcet   Click here for help

GtoPdb Ligand ID: 718

Synonyms: NPS R-568 | NPS R568 | R 568
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 21.26
Molecular weight 303.14
XLogP 4.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1)C(NCCCc1ccccc1Cl)C
Isomeric SMILES COc1cccc(c1)[C@H](NCCCc1ccccc1Cl)C
InChI InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
InChI Key ZVQUCWXZCKWZBP-CQSZACIVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
International Nonproprietary Names Click here for help
INN number INN
8220 tecalcet
Synonyms Click here for help
NPS R-568 | NPS R568 | R 568
Database Links Click here for help
BindingDB Ligand 50299670
CAS Registry No. 148717-54-8 (source: Scifinder)
ChEMBL Ligand CHEMBL292376
GtoPdb PubChem SID 135650741
PubChem CID 158797
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