General Information of the Compound
| Compound ID |
CP0440352
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| Compound Name |
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfonylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C33H35F4N5O4S
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| Molecular Weight |
673.733
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| Canonical SMILES |
Cc1c(N2CCN(Cc3cccc(c3)S(C)(=O)=O)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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| InChI |
InChI=1S/C33H35F4N5O4S/c1-22-30(40-16-14-39(15-17-40)19-23-8-6-11-25(18-23)47(2,45)46)31(43)42(21-29(38)24-9-4-3-5-10-24)32(44)41(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,38H2,1-2H3/t29-/m0/s1
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| InChIKey |
JQGGWBFZQGVBFC-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