General Information of the Compound
| Compound ID |
CP0457832
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| Compound Name |
6-(cyclopropylmethoxy)-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 |
C32H29N5O6
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| Molecular Weight |
579.613
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| Canonical SMILES |
CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(OCC3CC3)ccc12
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| InChI |
InChI=1S/C32H29N5O6/c1-2-20-12-27-28(43-17-42-27)13-22(20)15-37-26-9-8-23(41-16-18-6-7-18)14-24(26)30(38)25(29(37)32(39)40)11-19-4-3-5-21(10-19)31-33-35-36-34-31/h3-5,8-10,12-14,18H,2,6-7,11,15-17H2,1H3,(H,39,40)(H,33,34,35,36)
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| InChIKey |
NHKDLOQLHLFRRT-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