General Information of the Compound
| Compound ID |
CP0392587
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| Compound Name |
4-[3-(4-tert-Butyl-benzenesulfonylamino)-4-(3-methoxy-phenylsulfanyl)-isoxazol-5-yl]-butyric acid methyl ester
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| Structure |
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| Formula |
C25H30N2O6S2
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| Molecular Weight |
518.657
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| Canonical SMILES |
COC(=O)CCCc1onc(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c1Sc1cccc(OC)c1
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| InChI |
InChI=1S/C25H30N2O6S2/c1-25(2,3)17-12-14-20(15-13-17)35(29,30)27-24-23(34-19-9-6-8-18(16-19)31-4)21(33-26-24)10-7-11-22(28)32-5/h6,8-9,12-16H,7,10-11H2,1-5H3,(H,26,27)
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| InChIKey |
WUFUTPBRCCBWAX-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: PT01885, Endothelin receptor type B
Protein ID: PT01785, Endothelin-1 receptor