General Information of the Compound
| Compound ID |
CP0431707
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| Compound Name |
3-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C31H31F3N6O4
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| Molecular Weight |
608.621
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| Canonical SMILES |
Cc1c(N2CCN(Cc3cccc(c3)[N+]([O-])=O)CC2)c(=O)n(C[C@H](N)c2ccc(F)cc2)c(=O)n1Cc1c(F)cccc1F
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| InChI |
InChI=1S/C31H31F3N6O4/c1-20-29(37-14-12-36(13-15-37)17-21-4-2-5-24(16-21)40(43)44)30(41)39(19-28(35)22-8-10-23(32)11-9-22)31(42)38(20)18-25-26(33)6-3-7-27(25)34/h2-11,16,28H,12-15,17-19,35H2,1H3/t28-/m0/s1
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| InChIKey |
SDVBLZDNMWQRGM-NDEPHWFRSA-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