General Information of the Compound
| Compound ID |
CP0440353
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| Compound Name |
3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]-N-methylbenzamide
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| Structure |
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| Formula |
C34H36F4N6O3
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| Molecular Weight |
652.693
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| Canonical SMILES |
CNC(=O)c1cccc(CN2CCN(CC2)c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
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| InChI |
InChI=1S/C34H36F4N6O3/c1-22-30(42-16-14-41(15-17-42)19-23-8-6-11-25(18-23)31(45)40-2)32(46)44(21-29(39)24-9-4-3-5-10-24)33(47)43(22)20-26-27(34(36,37)38)12-7-13-28(26)35/h3-13,18,29H,14-17,19-21,39H2,1-2H3,(H,40,45)/t29-/m0/s1
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| InChIKey |
IGJLBFJMLBTYFX-LJAQVGFWSA-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