General Information of the Compound
| Compound ID |
CP0563002
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| Compound Name |
4-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
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| Structure |
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| Formula |
C36H38F4N6O6
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| Molecular Weight |
726.728
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| Canonical SMILES |
Cc1c(N2CCN(Cc3cccc(c3)[N+]([O-])=O)CC2)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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| InChI |
InChI=1S/C36H38F4N6O6/c1-24-33(43-18-16-42(17-19-43)21-25-8-5-11-27(20-25)46(51)52)34(49)45(23-31(26-9-3-2-4-10-26)41-15-7-14-32(47)48)35(50)44(24)22-28-29(36(38,39)40)12-6-13-30(28)37/h2-6,8-13,20,31,41H,7,14-19,21-23H2,1H3,(H,47,48)/t31-/m0/s1
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| InChIKey |
IFZNJXBBPBIGRZ-HKBQPEDESA-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