General Information of the Compound
| Compound ID |
CP0405458
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| Compound Name |
1-{4-[5-[(Benzyl-methyl-amino)-methyl]-1-(2,6-difluoro-benzyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidin-6-yl]-phenyl}-3-isopropyl-urea; HCL.H2O
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| Structure |
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| Formula |
C38H35F2N5O3S
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| Molecular Weight |
679.793
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| Canonical SMILES |
CC(C)NC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
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| InChI |
InChI=1S/C38H35F2N5O3S/c1-24(2)41-37(47)42-27-19-17-26(18-20-27)34-30(22-43(3)21-25-11-6-4-7-12-25)33-35(46)45(28-13-8-5-9-14-28)38(48)44(36(33)49-34)23-29-31(39)15-10-16-32(29)40/h4-20,24H,21-23H2,1-3H3,(H2,41,42,47)
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| InChIKey |
WCNLMXWMUNFZFK-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