General Information of the Compound
| Compound ID |
CP0050491
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| Compound Name |
1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoropyridin-2-yl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
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| Structure |
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| Formula |
C31H29F3N6O5S
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| Molecular Weight |
654.671
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| Canonical SMILES |
COCCN(C)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccc(F)cn3)c(=O)c12)-c1ccc(NC(=O)NOC)cc1
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| InChI |
InChI=1S/C31H29F3N6O5S/c1-38(13-14-44-2)16-22-26-28(41)40(25-12-9-19(32)15-35-25)31(43)39(17-21-23(33)5-4-6-24(21)34)29(26)46-27(22)18-7-10-20(11-8-18)36-30(42)37-45-3/h4-12,15H,13-14,16-17H2,1-3H3,(H2,36,37,42)
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| InChIKey |
VCMBWOOLZJOHHG-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