General Information of the Compound
| Compound ID |
CP0535528
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| Compound Name |
4-tert-Butyl-N-[5-hydroxymethyl-4-(3-methoxy-phenylsulfanyl)-isoxazol-3-yl]-benzenesulfonamide
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| Structure |
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| Formula |
C21H24N2O5S2
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| Molecular Weight |
448.566
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| Canonical SMILES |
COc1cccc(Sc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)noc2CO)c1
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| InChI |
InChI=1S/C21H24N2O5S2/c1-21(2,3)14-8-10-17(11-9-14)30(25,26)23-20-19(18(13-24)28-22-20)29-16-7-5-6-15(12-16)27-4/h5-12,24H,13H2,1-4H3,(H,22,23)
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| InChIKey |
WXVBYWXZJXXJDX-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