General Information of the Compound
| Compound ID |
CP0522626
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| Compound Name |
1-Benzo[1,3]dioxol-5-ylmethyl-3-(3-methoxy-phenylsulfanyl)-6-propoxy-1H-indole-2-carboxylic acid
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| Structure |
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| Formula |
C27H25NO6S
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| Molecular Weight |
491.565
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| Canonical SMILES |
CCCOc1ccc2c(Sc3cccc(OC)c3)c(C(O)=O)n(Cc3ccc4OCOc4c3)c2c1
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| InChI |
InChI=1S/C27H25NO6S/c1-3-11-32-19-8-9-21-22(14-19)28(15-17-7-10-23-24(12-17)34-16-33-23)25(27(29)30)26(21)35-20-6-4-5-18(13-20)31-2/h4-10,12-14H,3,11,15-16H2,1-2H3,(H,29,30)
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| InChIKey |
TWYHKSBHPXEEHI-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