General Information of the Compound
| Compound ID |
CP0112281
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| Compound Name |
3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-benzyl)-2-(4-methoxy-phenyl)-4-oxo-4,7-dihydro-thieno[2,3-b]pyridine-5-carboxylic acid ethyl ester
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| Structure |
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| Formula |
C33H30F2N2O4S
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| Molecular Weight |
588.676
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| Canonical SMILES |
CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(OC)cc1
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| InChI |
InChI=1S/C33H30F2N2O4S/c1-4-41-33(39)26-20-37(19-24-27(34)11-8-12-28(24)35)32-29(30(26)38)25(18-36(2)17-21-9-6-5-7-10-21)31(42-32)22-13-15-23(40-3)16-14-22/h5-16,20H,4,17-19H2,1-3H3
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| InChIKey |
LQIABJAVEVBDFW-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