S26131   Click here for help

GtoPdb Ligand ID: 1362

Synonyms: S 26131 | S-26131
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 14
Topological polar surface area 76.66
Molecular weight 498.25
XLogP 5.67
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCc1cccc2c1cc(OCCCOc1ccc3c(c1)c(CCNC(=O)C)ccc3)cc2
Isomeric SMILES CC(=O)NCCc1cccc2c1cc(OCCCOc1ccc3c(c1)c(CCNC(=O)C)ccc3)cc2
InChI InChI=1S/C31H34N2O4/c1-22(34)32-16-14-26-8-3-6-24-10-12-28(20-30(24)26)36-18-5-19-37-29-13-11-25-7-4-9-27(31(25)21-29)15-17-33-23(2)35/h3-4,6-13,20-21H,5,14-19H2,1-2H3,(H,32,34)(H,33,35)
InChI Key NSXBZYDTTKLTOH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[7-[3-[8-(2-acetamidoethyl)naphthalen-2-yl]oxypropoxy]naphthalen-1-yl]ethyl]acetamide
Synonyms Click here for help
S 26131 | S-26131
Database Links Click here for help
BindingDB Ligand 50125754
ChEMBL Ligand CHEMBL429392
GtoPdb PubChem SID 135650968
PubChem CID 9870523
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