General Information of the Compound
| Compound ID |
CP0454710
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| Compound Name |
1-Benzo[1,3]dioxol-5-ylmethyl-3-(benzo[1,3]dioxol-5-ylsulfanyl)-6-benzyloxy-5-methoxy-1H-indole-2-carboxylic acid
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| Structure |
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| Formula |
C32H25NO8S
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| Molecular Weight |
583.618
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| Canonical SMILES |
COc1cc2c(Sc3ccc4OCOc4c3)c(C(O)=O)n(Cc3ccc4OCOc4c3)c2cc1OCc1ccccc1
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| InChI |
InChI=1S/C32H25NO8S/c1-36-26-13-22-23(14-29(26)37-16-19-5-3-2-4-6-19)33(15-20-7-9-24-27(11-20)40-17-38-24)30(32(34)35)31(22)42-21-8-10-25-28(12-21)41-18-39-25/h2-14H,15-18H2,1H3,(H,34,35)
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| InChIKey |
DYHGVCADLVCJGZ-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