General Information of the Compound
| Compound ID |
CP0466790
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| Compound Name |
5-Benzo[1,3]dioxol-5-ylmethyl-7-(3,4-dimethoxy-phenylsulfanyl)-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid
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| Structure |
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| Formula |
C26H21NO8S
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| Molecular Weight |
507.52
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| Canonical SMILES |
COc1ccc(Sc2c(C(O)=O)n(Cc3ccc4OCOc4c3)c3cc4OCOc4cc23)cc1OC
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| InChI |
InChI=1S/C26H21NO8S/c1-30-18-6-4-15(8-20(18)31-2)36-25-16-9-22-23(35-13-34-22)10-17(16)27(24(25)26(28)29)11-14-3-5-19-21(7-14)33-12-32-19/h3-10H,11-13H2,1-2H3,(H,28,29)
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| InChIKey |
QLKHVLXMFAFDAZ-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