General Information of the Compound
| Compound ID |
CP0531947
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| Compound Name |
5-[(Benzyl-methyl-amino)-methyl]-3-(4-chloro-phenyl)-1-(2,6-difluoro-benzyl)-6-(4-methoxy-phenyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione; HCL.H2O
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| Structure |
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| Formula |
C35H28ClF2N3O3S
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| Molecular Weight |
644.143
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| Canonical SMILES |
COc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccc(Cl)cc3)c(=O)c2c1CN(C)Cc1ccccc1
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| InChI |
InChI=1S/C35H28ClF2N3O3S/c1-39(19-22-7-4-3-5-8-22)20-28-31-33(42)41(25-15-13-24(36)14-16-25)35(43)40(21-27-29(37)9-6-10-30(27)38)34(31)45-32(28)23-11-17-26(44-2)18-12-23/h3-18H,19-21H2,1-2H3
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| InChIKey |
OTZDCDSPVPUTBD-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