General Information of the Compound
| Compound ID |
CP0530853
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| Compound Name |
1-Benzo[1,3]dioxol-5-ylmethyl-6-benzyloxy-5-methoxy-3-(3,4,5-trimethoxy-phenylsulfanyl)-1H-indole-2-carboxylic acid
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| Structure |
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| Formula |
C34H31NO9S
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| Molecular Weight |
629.687
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| Canonical SMILES |
COc1cc(Sc2c(C(O)=O)n(Cc3ccc4OCOc4c3)c3cc(OCc4ccccc4)c(OC)cc23)cc(OC)c1OC
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| InChI |
InChI=1S/C34H31NO9S/c1-38-26-15-23-24(16-28(26)42-18-20-8-6-5-7-9-20)35(17-21-10-11-25-27(12-21)44-19-43-25)31(34(36)37)33(23)45-22-13-29(39-2)32(41-4)30(14-22)40-3/h5-16H,17-19H2,1-4H3,(H,36,37)
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| InChIKey |
UWDFQTODSZRCKT-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