General Information of the Compound
| Compound ID |
CP0445462
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| Compound Name |
7-Benzo[1,3]dioxol-5-yl-5-benzo[1,3]dioxol-5-ylmethyl-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid
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| Structure |
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| Formula |
C25H17NO8
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| Molecular Weight |
459.41
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| Canonical SMILES |
OC(=O)c1c(-c2ccc3OCOc3c2)c2cc3OCOc3cc2n1Cc1ccc2OCOc2c1
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| InChI |
InChI=1S/C25H17NO8/c27-25(28)24-23(14-2-4-18-20(6-14)32-11-30-18)15-7-21-22(34-12-33-21)8-16(15)26(24)9-13-1-3-17-19(5-13)31-10-29-17/h1-8H,9-12H2,(H,27,28)
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| InChIKey |
PGDSQHCYBSJOHQ-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