General Information of the Compound
| Compound ID |
CP0448204
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| Compound Name |
4-[3-(4-tert-Butyl-benzenesulfonylamino)-4-(3-methoxy-phenylsulfanyl)-isoxazol-5-yl]-butyric acid
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| Structure |
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| Formula |
C24H28N2O6S2
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| Molecular Weight |
504.63
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| Canonical SMILES |
COc1cccc(Sc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)noc2CCCC(O)=O)c1
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| InChI |
InChI=1S/C24H28N2O6S2/c1-24(2,3)16-11-13-19(14-12-16)34(29,30)26-23-22(20(32-25-23)9-6-10-21(27)28)33-18-8-5-7-17(15-18)31-4/h5,7-8,11-15H,6,9-10H2,1-4H3,(H,25,26)(H,27,28)
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| InChIKey |
LSAVJAXYQHSXBW-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