General Information of the Compound
| Compound ID |
CP0449639
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| Compound Name |
5-Methyl-pyridine-2-sulfonic acid [6-(4-hydroxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-amide
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| Structure |
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| Formula |
C25H22N6O6S
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| Molecular Weight |
534.554
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCC#CCO)-c1ncccn1
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| InChI |
InChI=1S/C25H22N6O6S/c1-17-10-11-20(28-16-17)38(33,34)31-22-21(37-19-9-4-3-8-18(19)35-2)25(36-15-6-5-14-32)30-24(29-22)23-26-12-7-13-27-23/h3-4,7-13,16,32H,14-15H2,1-2H3,(H,29,30,31)
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| InChIKey |
RYBRUNGCKRSHAC-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