General Information of the Compound
| Compound ID |
CP0531940
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| Compound Name |
5-[(Benzyl-methyl-amino)-methyl]-1-(2,6-difluoro-benzyl)-3,6-bis-(4-methoxy-phenyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione; HCL.0.0.5H2O
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| Structure |
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| Formula |
C36H31F2N3O4S
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| Molecular Weight |
639.724
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| Canonical SMILES |
COc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccc(OC)cc3)c(=O)c2c1CN(C)Cc1ccccc1
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| InChI |
InChI=1S/C36H31F2N3O4S/c1-39(20-23-8-5-4-6-9-23)21-29-32-34(42)41(25-14-18-27(45-3)19-15-25)36(43)40(22-28-30(37)10-7-11-31(28)38)35(32)46-33(29)24-12-16-26(44-2)17-13-24/h4-19H,20-22H2,1-3H3
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| InChIKey |
DVRDBLNROJDZCT-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