General Information of the Compound
| Compound ID |
CP0521007
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| Compound Name |
1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-6-prop-2-enoxy-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]quinoline-2-carboxylic acid
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| Structure |
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| Formula |
C31H27N5O6
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| Molecular Weight |
565.586
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| Canonical SMILES |
CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(OCC=C)ccc12
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| InChI |
InChI=1S/C31H27N5O6/c1-3-10-40-22-8-9-25-23(15-22)29(37)24(12-18-6-5-7-20(11-18)30-32-34-35-33-30)28(31(38)39)36(25)16-21-14-27-26(41-17-42-27)13-19(21)4-2/h3,5-9,11,13-15H,1,4,10,12,16-17H2,2H3,(H,38,39)(H,32,33,34,35)
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| InChIKey |
RGQAYSMKTZIBMN-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