NPS 2143   Click here for help

GtoPdb Ligand ID: 716

Synonyms: NPS-2143 | NPS2143
PDB Ligand
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 2
Rotatable bonds 8
Topological polar surface area 65.28
Molecular weight 408.16
XLogP 5.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1c(cccc1Cl)OCC(CNC(Cc1ccc2c(c1)cccc2)(C)C)O
Isomeric SMILES N#Cc1c(cccc1Cl)OC[C@@H](CNC(Cc1ccc2c(c1)cccc2)(C)C)O
InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
InChI Key PZUJQWHTIRWCID-HXUWFJFHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile
Synonyms Click here for help
NPS-2143 | NPS2143
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 1569
Other databases
CAS Registry No. 284035-33-2 (source: Scifinder)
ChEMBL Ligand CHEMBL180672
GtoPdb PubChem SID 135650739
PubChem CID 6918446
RCSB PDB Ligand YP1
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Wikipedia NPS-2143