General Information of the Compound
| Compound ID |
CP0505014
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| Compound Name |
1-Benzo[1,3]dioxol-5-ylmethyl-5,6-dimethoxy-3-(3-methoxy-phenylsulfanyl)-1H-indole-2-carboxylic acid
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| Structure |
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| Formula |
C26H23NO7S
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| Molecular Weight |
493.537
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| Canonical SMILES |
COc1cccc(Sc2c(C(O)=O)n(Cc3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)c1
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| InChI |
InChI=1S/C26H23NO7S/c1-30-16-5-4-6-17(10-16)35-25-18-11-21(31-2)22(32-3)12-19(18)27(24(25)26(28)29)13-15-7-8-20-23(9-15)34-14-33-20/h4-12H,13-14H2,1-3H3,(H,28,29)
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| InChIKey |
XPUJKHFCHQYTEQ-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