General Information of the Compound
| Compound ID |
CP0458318
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| Compound Name |
3,4,5-trimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid
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| Structure |
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| Formula |
C18H20N2O6S
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| Molecular Weight |
392.433
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| Canonical SMILES |
COc1cc(C(O)=O)c(NC(=O)CCSc2ccccn2)c(OC)c1OC
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| InChI |
InChI=1S/C18H20N2O6S/c1-24-12-10-11(18(22)23)15(17(26-3)16(12)25-2)20-13(21)7-9-27-14-6-4-5-8-19-14/h4-6,8,10H,7,9H2,1-3H3,(H,20,21)(H,22,23)
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| InChIKey |
CKHAAWSTTKQNJK-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