General Information of the Compound
| Compound ID |
CP0475060
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| Compound Name |
3-[(3-carboxyphenyl)methyl]-6-(cyclobutylmethoxy)-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid
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| Structure |
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| Formula |
C33H31NO8
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| Molecular Weight |
569.61
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| Canonical SMILES |
CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCC3CCC3)ccc12
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| InChI |
InChI=1S/C33H31NO8/c1-2-21-13-28-29(42-18-41-28)14-23(21)16-34-27-10-9-24(40-17-19-5-3-6-19)15-25(27)31(35)26(30(34)33(38)39)12-20-7-4-8-22(11-20)32(36)37/h4,7-11,13-15,19H,2-3,5-6,12,16-18H2,1H3,(H,36,37)(H,38,39)
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| InChIKey |
LQXABJNKFHBROP-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