General Information of the Compound
| Compound ID |
CP0509528
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| Compound Name |
6-butoxy-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]quinoline-2-carboxylic acid
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| Structure |
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| Formula |
C32H31N5O6
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| Molecular Weight |
581.629
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| Canonical SMILES |
CCCCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)-c3nnn[nH]3)c(=O)c2c1
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| InChI |
InChI=1S/C32H31N5O6/c1-3-5-11-41-23-9-10-26-24(16-23)30(38)25(13-19-7-6-8-21(12-19)31-33-35-36-34-31)29(32(39)40)37(26)17-22-15-28-27(42-18-43-28)14-20(22)4-2/h6-10,12,14-16H,3-5,11,13,17-18H2,1-2H3,(H,39,40)(H,33,34,35,36)
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| InChIKey |
SCOBRKBPUKEATJ-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