General Information of the Compound
| Compound ID |
CP0448950
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| Compound Name |
4-tert-Butyl-N-[6-but-2-ynyloxy-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-benzenesulfonamide
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| Structure |
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| Formula |
C29H29N5O5S
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| Molecular Weight |
559.648
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCC#CC)-c1ncccn1
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| InChI |
InChI=1S/C29H29N5O5S/c1-6-7-19-38-28-24(39-23-12-9-8-11-22(23)37-5)25(32-27(33-28)26-30-17-10-18-31-26)34-40(35,36)21-15-13-20(14-16-21)29(2,3)4/h8-18H,19H2,1-5H3,(H,32,33,34)
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| InChIKey |
LQWPXZAKPMZPOE-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