NS-220   Click here for help

GtoPdb Ligand ID: 2678

Synonyms: LS-191458
Compound class: Synthetic organic
Comment: NS-220 is represented on PubChem without specified stereochemistry by the entry CID 9947731.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 81.79
Molecular weight 373.19
XLogP 3.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)c1oc(c(n1)CCCCC1COC(OC1)(C)C(=O)O)C
Isomeric SMILES Cc1ccc(cc1)c1oc(c(n1)CCCC[C@@H]1CO[C@](OC1)(C)C(=O)O)C
InChI InChI=1S/C21H27NO5/c1-14-8-10-17(11-9-14)19-22-18(15(2)27-19)7-5-4-6-16-12-25-21(3,20(23)24)26-13-16/h8-11,16H,4-7,12-13H2,1-3H3,(H,23,24)/t16-,21+
InChI Key IMYPSTHZBIWMNA-NBEIKUQISA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
LS-191458
Database Links Click here for help
BindingDB Ligand 50225835
CAS Registry No. 377731-45-8 (source: Scifinder)
ChEMBL Ligand CHEMBL270960
GtoPdb PubChem SID 135650744
PubChem CID 9947731
Search Google for chemical match using the InChIKey IMYPSTHZBIWMNA-NBEIKUQISA-N
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UniChem Compound Search for chemical match using the InChIKey IMYPSTHZBIWMNA-NBEIKUQISA-N
UniChem Connectivity Search for chemical match using the InChIKey IMYPSTHZBIWMNA-NBEIKUQISA-N