S26284   Click here for help

GtoPdb Ligand ID: 1355

Synonyms: S 26284
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 15
Topological polar surface area 76.66
Molecular weight 512.27
XLogP 6.02
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCc1cccc2c1cc(OCCCCOc1ccc3c(c1)c(CCNC(=O)C)ccc3)cc2
Isomeric SMILES CC(=O)NCCc1cccc2c1cc(OCCCCOc1ccc3c(c1)c(CCNC(=O)C)ccc3)cc2
InChI InChI=1S/C32H36N2O4/c1-23(35)33-17-15-27-9-5-7-25-11-13-29(21-31(25)27)37-19-3-4-20-38-30-14-12-26-8-6-10-28(32(26)22-30)16-18-34-24(2)36/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,35)(H,34,36)
InChI Key AGGOYESCDGTCOY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]acetamide
Synonyms Click here for help
S 26284
Database Links Click here for help
BindingDB Ligand 50125757
CAS Registry No. 296280-57-4 (source: Scifinder)
ChEMBL Ligand CHEMBL14453
GtoPdb PubChem SID 135650969
PubChem CID 9806449
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