General Information of the Compound
| Compound ID |
CP0461725
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| Compound Name |
3-(4-(4-((1-(2-chlorocyclohex-1-enyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)propanoic acid
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| Structure |
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| Formula |
C22H25ClN2O5S
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| Molecular Weight |
464.971
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| Canonical SMILES |
CC(OC(=O)Nc1conc1-c1ccc(CSCCC(O)=O)cc1)C1=C(Cl)CCCC1
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| InChI |
InChI=1S/C22H25ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)13-31-11-10-20(26)27/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,24,28)(H,26,27)
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| InChIKey |
RXDYETAEWGWCSO-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