General Information of the Compound
| Compound ID |
CP0454811
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| Compound Name |
5-Methyl-pyridine-2-sulfonic acid {5-(2-methoxy-phenoxy)-2-pyridin-4-yl-6-[2-(toluene-4-sulfonylamino)-ethoxy]-pyrimidin-4-yl}-amide
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| Structure |
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| Formula |
C31H30N6O7S2
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| Molecular Weight |
662.75
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCNS(=O)(=O)c1ccc(C)cc1)-c1ccncc1
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| InChI |
InChI=1S/C31H30N6O7S2/c1-21-8-11-24(12-9-21)45(38,39)34-18-19-43-31-28(44-26-7-5-4-6-25(26)42-3)30(35-29(36-31)23-14-16-32-17-15-23)37-46(40,41)27-13-10-22(2)20-33-27/h4-17,20,34H,18-19H2,1-3H3,(H,35,36,37)
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| InChIKey |
NIUISTMMHSJGFT-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