General Information of the Compound
| Compound ID |
CP0495919
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| Compound Name |
3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-5-(1-hydroxy-2-methylpropyl)-2-(4-isobutyrylamidophenyl)-4-oxothieno[2,3-b]pyridine
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| Structure |
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| Formula |
C37H39F2N3O3S
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| Molecular Weight |
643.8
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| Canonical SMILES |
CC(C)C(O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
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| InChI |
InChI=1S/C37H39F2N3O3S/c1-22(2)33(43)29-21-42(20-27-30(38)12-9-13-31(27)39)37-32(34(29)44)28(19-41(5)18-24-10-7-6-8-11-24)35(46-37)25-14-16-26(17-15-25)40-36(45)23(3)4/h6-17,21-23,33,43H,18-20H2,1-5H3,(H,40,45)
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| InChIKey |
ZPOHWIIFZLLEPQ-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