General Information of the Compound
| Compound ID |
CP0897586
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| Compound Name |
ethyl 3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-2-(4-isobutyrylamidophenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate hydrochloride
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| Structure |
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| Formula |
C36H36ClF2N3O4S
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| Molecular Weight |
680.217
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| Canonical SMILES |
CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
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| InChI |
InChI=1S/C36H35F2N3O4S.ClH/c1-5-45-36(44)28-21-41(20-26-29(37)12-9-13-30(26)38)35-31(32(28)42)27(19-40(4)18-23-10-7-6-8-11-23)33(46-35)24-14-16-25(17-15-24)39-34(43)22(2)3;/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,43);1H
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| InChIKey |
GRJYAKWKSLCTMR-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