General Information of the Compound
| Compound ID |
CP0440343
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| Compound Name |
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(6-oxopyran-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C31H31F4N5O4
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| Molecular Weight |
613.612
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| Canonical SMILES |
Cc1c(N2CCN(Cc3cccc(=O)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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| InChI |
InChI=1S/C31H31F4N5O4/c1-20-28(38-15-13-37(14-16-38)17-22-9-5-12-27(41)44-22)29(42)40(19-26(36)21-7-3-2-4-8-21)30(43)39(20)18-23-24(31(33,34)35)10-6-11-25(23)32/h2-12,26H,13-19,36H2,1H3/t26-/m0/s1
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| InChIKey |
PQACZQCODKQARW-SANMLTNESA-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