General Information of the Compound
| Compound ID |
CP0416491
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| Compound Name |
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5-benzyloxy-1H-indole-2-carboxylic acid
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| Structure |
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| Formula |
C31H23NO7
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| Molecular Weight |
521.525
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| Canonical SMILES |
OC(=O)c1c(-c2ccc3OCOc3c2)c2cc(OCc3ccccc3)ccc2n1Cc1ccc2OCOc2c1
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| InChI |
InChI=1S/C31H23NO7/c33-31(34)30-29(21-7-11-26-28(13-21)39-18-37-26)23-14-22(35-16-19-4-2-1-3-5-19)8-9-24(23)32(30)15-20-6-10-25-27(12-20)38-17-36-25/h1-14H,15-18H2,(H,33,34)
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| InChIKey |
KJKWFAMWOYDQGU-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