General Information of the Compound
| Compound ID |
CP0262170
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| Compound Name |
4-tert-butyl-N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
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| Structure |
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| Formula |
C31H31N7O6S
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| Molecular Weight |
629.699
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCOc1ncccn1)-c1ncccn1
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| InChI |
InChI=1S/C31H31N7O6S/c1-31(2,3)21-11-13-22(14-12-21)45(39,40)38-26-25(44-24-10-6-5-9-23(24)41-4)29(37-28(36-26)27-32-15-7-16-33-27)42-19-20-43-30-34-17-8-18-35-30/h5-18H,19-20H2,1-4H3,(H,36,37,38)
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| InChIKey |
CBJKZXKXUSTFHL-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