General Information of the Compound
| Compound ID |
CP0415345
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| Compound Name |
1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-hydroxy-4-oxo-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]quinoline-2-carboxylic acid
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| Structure |
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| Formula |
C28H23N5O6
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| Molecular Weight |
525.521
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| Canonical SMILES |
CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(O)ccc12
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| InChI |
InChI=1S/C28H23N5O6/c1-2-16-10-23-24(39-14-38-23)11-18(16)13-33-22-7-6-19(34)12-20(22)26(35)21(25(33)28(36)37)9-15-4-3-5-17(8-15)27-29-31-32-30-27/h3-8,10-12,34H,2,9,13-14H2,1H3,(H,36,37)(H,29,30,31,32)
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| InChIKey |
GWJFUFDQTPBTHW-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