General Information of the Compound
| Compound ID |
CP0428466
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| Compound Name |
4-tert-Butyl-N-[5-(2-methoxy-phenoxy)-6-prop-2-ynyloxy-2-pyrazin-2-yl-pyrimidin-4-yl]-benzenesulfonamide
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| Structure |
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| Formula |
C28H27N5O5S
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| Molecular Weight |
545.621
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCC#C)-c1cnccn1
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| InChI |
InChI=1S/C28H27N5O5S/c1-6-17-37-27-24(38-23-10-8-7-9-22(23)36-5)26(31-25(32-27)21-18-29-15-16-30-21)33-39(34,35)20-13-11-19(12-14-20)28(2,3)4/h1,7-16,18H,17H2,2-5H3,(H,31,32,33)
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| InChIKey |
WLIQAZXJDQKSEC-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