WAY170523   Click here for help

GtoPdb Ligand ID: 5288

Synonyms: WAY 170523 | WAY-170523
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 146.56
Molecular weight 613.19
XLogP 5.81
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)c1cc(C)cc(c1N(S(=O)(=O)c1ccc(cc1)OCCNC(=O)c1cc2c(o1)cccc2)Cc1ccccc1)C
Isomeric SMILES ONC(=O)c1cc(C)cc(c1N(S(=O)(=O)c1ccc(cc1)OCCNC(=O)c1cc2c(o1)cccc2)Cc1ccccc1)C
InChI InChI=1S/C33H31N3O7S/c1-22-18-23(2)31(28(19-22)32(37)35-39)36(21-24-8-4-3-5-9-24)44(40,41)27-14-12-26(13-15-27)42-17-16-34-33(38)30-20-25-10-6-7-11-29(25)43-30/h3-15,18-20,39H,16-17,21H2,1-2H3,(H,34,38)(H,35,37)
InChI Key FARMEEAGJWMFSZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-(4-{benzyl[2-(hydroxycarbamoyl)-4,6-dimethylphenyl]sulfamoyl}phenoxy)ethyl]-1-benzofuran-2-carboxamide
Synonyms Click here for help
WAY 170523 | WAY-170523
Database Links Click here for help
CAS Registry No. 307002-73-9
ChEMBL Ligand CHEMBL327002
GtoPdb PubChem SID 178101971
PubChem CID 9830392
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Tocris
WAY 170523
Cat. No. 2633