General Information of the Compound
| Compound ID |
CP0452881
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| Compound Name |
4-tert-Butyl-N-[6-(4-methoxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-benzenesulfonamide
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| Structure |
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| Formula |
C30H31N5O6S
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| Molecular Weight |
589.674
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| Canonical SMILES |
COCC#CCOc1nc(nc(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c1Oc1ccccc1OC)-c1ncccn1
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| InChI |
InChI=1S/C30H31N5O6S/c1-30(2,3)21-13-15-22(16-14-21)42(36,37)35-26-25(41-24-12-7-6-11-23(24)39-5)29(40-20-9-8-19-38-4)34-28(33-26)27-31-17-10-18-32-27/h6-7,10-18H,19-20H2,1-5H3,(H,33,34,35)
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| InChIKey |
PAFIXHNUVNIVSK-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