General Information of the Compound
| Compound ID |
CP0523834
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| Compound Name |
5-Isopropyl-pyridine-2-sulfonic acid {2-cyclopropyl-5-(2-methoxy-phenoxy)-6-[2-(toluene-4-sulfonylamino)-ethoxy]-pyrimidin-4-yl}-amide
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| Structure |
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| Formula |
C31H35N5O7S2
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| Molecular Weight |
653.783
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCNS(=O)(=O)c1ccc(C)cc1)C1CC1
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| InChI |
InChI=1S/C31H35N5O7S2/c1-20(2)23-13-16-27(32-19-23)45(39,40)36-30-28(43-26-8-6-5-7-25(26)41-4)31(35-29(34-30)22-11-12-22)42-18-17-33-44(37,38)24-14-9-21(3)10-15-24/h5-10,13-16,19-20,22,33H,11-12,17-18H2,1-4H3,(H,34,35,36)
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| InChIKey |
OJVKLWQZUMZBLD-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