General Information of the Compound
| Compound ID |
CP0376120
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| Compound Name |
4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyrazin-2-ylcarbamate
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| Structure |
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| Formula |
C34H32N8O7S
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| Molecular Weight |
696.746
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCC#CCOC(=O)Nc1cnccn1)-c1ncccn1
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| InChI |
InChI=1S/C34H32N8O7S/c1-34(2,3)23-12-14-24(15-13-23)50(44,45)42-29-28(49-26-11-6-5-10-25(26)46-4)32(41-31(40-29)30-37-16-9-17-38-30)47-20-7-8-21-48-33(43)39-27-22-35-18-19-36-27/h5-6,9-19,22H,20-21H2,1-4H3,(H,36,39,43)(H,40,41,42)
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| InChIKey |
QMGWFTFOQBFMKK-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