General Information of the Compound
| Compound ID |
CP0448112
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| Compound Name |
4-tert-Butyl-N-[5-(2-methoxy-phenoxy)-6-prop-2-ynyloxy-2-pyridin-4-yl-pyrimidin-4-yl]-benzenesulfonamide
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| Structure |
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| Formula |
C29H28N4O5S
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| Molecular Weight |
544.633
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCC#C)-c1ccncc1
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| InChI |
InChI=1S/C29H28N4O5S/c1-6-19-37-28-25(38-24-10-8-7-9-23(24)36-5)27(31-26(32-28)20-15-17-30-18-16-20)33-39(34,35)22-13-11-21(12-14-22)29(2,3)4/h1,7-18H,19H2,2-5H3,(H,31,32,33)
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| InChIKey |
BUZZXSDSIRQVKH-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