General Information of the Compound
| Compound ID |
CP0415341
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| Compound Name |
1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxo-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]quinoline-2-carboxylic acid
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| Structure |
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| Formula |
C30H27N5O7
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| Molecular Weight |
569.574
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| Canonical SMILES |
CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(OCOC)ccc12
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| InChI |
InChI=1S/C30H27N5O7/c1-3-18-11-25-26(42-16-41-25)12-20(18)14-35-24-8-7-21(40-15-39-2)13-22(24)28(36)23(27(35)30(37)38)10-17-5-4-6-19(9-17)29-31-33-34-32-29/h4-9,11-13H,3,10,14-16H2,1-2H3,(H,37,38)(H,31,32,33,34)
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| InChIKey |
PBTTZSSLQDEUPI-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