General Information of the Compound
| Compound ID |
CP0430476
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| Compound Name |
5-Benzo[1,3]dioxol-5-ylmethyl-7-(3-methoxy-phenylsulfanyl)-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid
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| Structure |
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| Formula |
C25H19NO7S
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| Molecular Weight |
477.494
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| Canonical SMILES |
COc1cccc(Sc2c(C(O)=O)n(Cc3ccc4OCOc4c3)c3cc4OCOc4cc23)c1
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| InChI |
InChI=1S/C25H19NO7S/c1-29-15-3-2-4-16(8-15)34-24-17-9-21-22(33-13-32-21)10-18(17)26(23(24)25(27)28)11-14-5-6-19-20(7-14)31-12-30-19/h2-10H,11-13H2,1H3,(H,27,28)
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| InChIKey |
XBXUZKKIOMHQDF-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