General Information of the Compound
| Compound ID |
CP0453935
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| Compound Name |
4-[[benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
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| Structure |
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| Formula |
C29H27BrN8O6S
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| Molecular Weight |
695.556
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)N(C)Cc2ccccc2)nc(nc1OCCOc1ncc(Br)cn1)-c1ncccn1
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| InChI |
InChI=1S/C29H27BrN8O6S/c1-38(19-20-9-4-3-5-10-20)45(39,40)37-25-24(44-23-12-7-6-11-22(23)41-2)28(36-27(35-25)26-31-13-8-14-32-26)42-15-16-43-29-33-17-21(30)18-34-29/h3-14,17-18H,15-16,19H2,1-2H3,(H,35,36,37)
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| InChIKey |
UGJAKYVVBJWFEZ-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