General Information of the Compound
| Compound ID |
CP0510616
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| Compound Name |
3-(4-(4-((1-(2-chlorocyclopent-1-enyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)propanoic acid
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| Structure |
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| Formula |
C21H23ClN2O5S
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| Molecular Weight |
450.944
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| Canonical SMILES |
CC(OC(=O)Nc1conc1-c1ccc(CSCCC(O)=O)cc1)C1=C(Cl)CCC1
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| InChI |
InChI=1S/C21H23ClN2O5S/c1-13(16-3-2-4-17(16)22)29-21(27)23-18-11-28-24-20(18)15-7-5-14(6-8-15)12-30-10-9-19(25)26/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,23,27)(H,25,26)
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| InChIKey |
RXTLJHATTIUSHW-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