General Information of the Compound
| Compound ID |
CP0441750
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| Compound Name |
4-tert-Butyl-N-[4-(3-methoxy-phenylsulfanyl)-5-(4-oxo-pentyl)-isoxazol-3-yl]-benzenesulfonamide
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| Structure |
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| Formula |
C25H30N2O5S2
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| Molecular Weight |
502.658
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| Canonical SMILES |
COc1cccc(Sc2c(CCCC(C)=O)onc2NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c1
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| InChI |
InChI=1S/C25H30N2O5S2/c1-17(28)8-6-11-22-23(33-20-10-7-9-19(16-20)31-5)24(26-32-22)27-34(29,30)21-14-12-18(13-15-21)25(2,3)4/h7,9-10,12-16H,6,8,11H2,1-5H3,(H,26,27)
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| InChIKey |
NWILOZSEMRKINM-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