General Information of the Compound
| Compound ID |
CP0380962
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| Compound Name |
2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid
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| Structure |
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| Formula |
C29H25ClN2O4
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| Molecular Weight |
500.982
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| Canonical SMILES |
CC(C)(C(O)=O)c1cnc(C(=O)c2ccc(cc2)C(=O)NCCc2ccc(Cl)cc2)c2ccccc12
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| InChI |
InChI=1S/C29H25ClN2O4/c1-29(2,28(35)36)24-17-32-25(23-6-4-3-5-22(23)24)26(33)19-9-11-20(12-10-19)27(34)31-16-15-18-7-13-21(30)14-8-18/h3-14,17H,15-16H2,1-2H3,(H,31,34)(H,35,36)
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| InChIKey |
GWHLMNZOBUDWTE-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