General Information of the Compound
| Compound ID |
CP0490188
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| Compound Name |
5-Isopropyl-pyridine-2-sulfonic acid [5-(2-methoxy-phenoxy)-6-[2-(toluene-4-sulfonylamino)-ethoxy]-2-(3,4,5-trimethoxy-phenyl)-pyrimidin-4-yl]-amide
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| Structure |
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| Formula |
C37H41N5O10S2
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| Molecular Weight |
779.894
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCNS(=O)(=O)c1ccc(C)cc1)-c1cc(OC)c(OC)c(OC)c1
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| InChI |
InChI=1S/C37H41N5O10S2/c1-23(2)25-14-17-32(38-22-25)54(45,46)42-36-34(52-29-11-9-8-10-28(29)47-4)37(51-19-18-39-53(43,44)27-15-12-24(3)13-16-27)41-35(40-36)26-20-30(48-5)33(50-7)31(21-26)49-6/h8-17,20-23,39H,18-19H2,1-7H3,(H,40,41,42)
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| InChIKey |
PKQIJKCKDMECHH-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