General Information of the Compound
| Compound ID |
CP0439698
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| Compound Name |
5-[(Benzyl-methyl-amino)-methyl]-3-cyclohexyl-1-(2,6-difluoro-benzyl)-6-(4-methoxy-phenyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione; HCL.0.5H2O
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| Structure |
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| Formula |
C35H35F2N3O3S
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| Molecular Weight |
615.746
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| Canonical SMILES |
COc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(C3CCCCC3)c(=O)c2c1CN(C)Cc1ccccc1
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| InChI |
InChI=1S/C35H35F2N3O3S/c1-38(20-23-10-5-3-6-11-23)21-28-31-33(41)40(25-12-7-4-8-13-25)35(42)39(22-27-29(36)14-9-15-30(27)37)34(31)44-32(28)24-16-18-26(43-2)19-17-24/h3,5-6,9-11,14-19,25H,4,7-8,12-13,20-22H2,1-2H3
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| InChIKey |
QBBCUXWNGPGVPA-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