compound 17 [PMID: 15300839]   Click here for help

GtoPdb Ligand ID: 715

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 7
Topological polar surface area 75.81
Molecular weight 438.2
XLogP 5.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)S(=O)(=O)NC1CCCCC1NC(c1cccc2c1cccc2)C
Isomeric SMILES COc1ccc(cc1)S(=O)(=O)N[C@@H]1CCCC[C@H]1NC(c1cccc2c1cccc2)C
InChI InChI=1S/C25H30N2O3S/c1-18(22-11-7-9-19-8-3-4-10-23(19)22)26-24-12-5-6-13-25(24)27-31(28,29)21-16-14-20(30-2)15-17-21/h3-4,7-11,14-18,24-27H,5-6,12-13H2,1-2H3/t18?,24-,25-/m1/s1
InChI Key AKPJKVQQBSNRID-XTEKXTAFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-methoxy-N-[(1R,2R)-2-{[1-(naphthalen-1-yl)ethyl]amino}cyclohexyl]benzene-1-sulfonamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1197056
GtoPdb PubChem SID 135650672
PubChem CID 44415153
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