General Information of the Compound
| Compound ID |
CP0509531
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| Compound Name |
6-(2-aminoethoxy)-3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid
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| Structure |
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| Formula |
C30H28N2O8
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| Molecular Weight |
544.56
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| Canonical SMILES |
CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCCN)ccc12
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| InChI |
InChI=1S/C30H28N2O8/c1-2-18-12-25-26(40-16-39-25)13-20(18)15-32-24-7-6-21(38-9-8-31)14-22(24)28(33)23(27(32)30(36)37)11-17-4-3-5-19(10-17)29(34)35/h3-7,10,12-14H,2,8-9,11,15-16,31H2,1H3,(H,34,35)(H,36,37)
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| InChIKey |
KOOUDZAGMGUBEY-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