General Information of the Compound
| Compound ID |
CP0423167
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| Compound Name |
4-tert-Butyl-N-{5-(2-methoxy-phenoxy)-6-prop-2-ynyloxy-2-[2-(5-thioxo-2,5-dihydro-[1,2,4]oxadiazol-3-yl)-pyridin-4-yl]-pyrimidin-4-yl}-benzenesulfonamide
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| Structure |
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| Formula |
C31H28N6O6S2
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| Molecular Weight |
644.735
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCC#C)-c1ccnc(c1)-c1nc(=S)o[nH]1
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| InChI |
InChI=1S/C31H28N6O6S2/c1-6-17-41-29-25(42-24-10-8-7-9-23(24)40-5)28(37-45(38,39)21-13-11-20(12-14-21)31(2,3)4)33-26(34-29)19-15-16-32-22(18-19)27-35-30(44)43-36-27/h1,7-16,18H,17H2,2-5H3,(H,33,34,37)(H,35,36,44)
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| InChIKey |
QSFFFSPNGBKTGJ-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