General Information of the Compound
| Compound ID |
CP0486392
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| Compound Name |
4-[5-(2-methoxyphenoxy)-6-[(5-methylpyridin-2-yl)sulfonylamino]-2-morpholin-4-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
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| Structure |
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| Formula |
C31H31N7O8S
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| Molecular Weight |
661.697
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCC#CCOC(=O)Nc1ccccn1)N1CCOCC1
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| InChI |
InChI=1S/C31H31N7O8S/c1-22-12-13-26(33-21-22)47(40,41)37-28-27(46-24-10-4-3-9-23(24)42-2)29(36-30(35-28)38-15-19-43-20-16-38)44-17-7-8-18-45-31(39)34-25-11-5-6-14-32-25/h3-6,9-14,21H,15-20H2,1-2H3,(H,32,34,39)(H,35,36,37)
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| InChIKey |
PIWOCJNYDKRQRS-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