General Information of the Compound
| Compound ID |
CP0502157
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| Compound Name |
4-tert-Butyl-N-[6-(4-hydroxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-benzenesulfonamide
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| Structure |
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| Formula |
C25H27N3O6S
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| Molecular Weight |
497.573
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCC#CCO
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| InChI |
InChI=1S/C25H27N3O6S/c1-25(2,3)18-11-13-19(14-12-18)35(30,31)28-23-22(34-21-10-6-5-9-20(21)32-4)24(27-17-26-23)33-16-8-7-15-29/h5-6,9-14,17,29H,15-16H2,1-4H3,(H,26,27,28)
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| InChIKey |
XGEPLEYWMXVDFS-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor