General Information of the Compound
| Compound ID |
CP0524417
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| Compound Name |
2-[4-(2-aminoacetamido)phenyl]-3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-5-isobutyryl-4-oxothieno[2,3-b]pyridine
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| Structure |
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| Formula |
C35H34F2N4O3S
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| Molecular Weight |
628.745
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| Canonical SMILES |
CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)CN)cc1
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| InChI |
InChI=1S/C35H34F2N4O3S/c1-21(2)32(43)27-20-41(19-25-28(36)10-7-11-29(25)37)35-31(33(27)44)26(18-40(3)17-22-8-5-4-6-9-22)34(45-35)23-12-14-24(15-13-23)39-30(42)16-38/h4-15,20-21H,16-19,38H2,1-3H3,(H,39,42)
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| InChIKey |
VNNMDAONTZQHMG-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