General Information of the Compound
| Compound ID |
CP0539754
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| Compound Name |
1-Benzo[1,3]dioxol-5-ylmethyl-5-benzyloxy-6-methoxy-3-(3-methoxy-phenylsulfanyl)-1H-indole-2-carboxylic acid
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| Structure |
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| Formula |
C32H27NO7S
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| Molecular Weight |
569.635
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| Canonical SMILES |
COc1cccc(Sc2c(C(O)=O)n(Cc3ccc4OCOc4c3)c3cc(OC)c(OCc4ccccc4)cc23)c1
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| InChI |
InChI=1S/C32H27NO7S/c1-36-22-9-6-10-23(14-22)41-31-24-15-29(38-18-20-7-4-3-5-8-20)27(37-2)16-25(24)33(30(31)32(34)35)17-21-11-12-26-28(13-21)40-19-39-26/h3-16H,17-19H2,1-2H3,(H,34,35)
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| InChIKey |
NIGCNIFGPYTDPJ-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