General Information of the Compound
| Compound ID |
CP0449313
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| Compound Name |
2-(3-Chloro-phenyl)-4,6-diethyl-5-hexylsulfanylcarbonyl-nicotinic acid propyl ester
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| Structure |
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| Formula |
C26H34ClNO3S
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| Molecular Weight |
476.082
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| Canonical SMILES |
CCCCCCSC(=O)c1c(CC)nc(-c2cccc(Cl)c2)c(C(=O)OCCC)c1CC
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| InChI |
InChI=1S/C26H34ClNO3S/c1-5-9-10-11-16-32-26(30)22-20(7-3)23(25(29)31-15-6-2)24(28-21(22)8-4)18-13-12-14-19(27)17-18/h12-14,17H,5-11,15-16H2,1-4H3
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| InChIKey |
APMWCJWGZQDHJU-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