General Information of the Compound
| Compound ID |
CP0463459
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| Compound Name |
methyl 2-[[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]benzoate
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| Structure |
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| Formula |
C34H35F4N5O4
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| Molecular Weight |
653.677
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| Canonical SMILES |
COC(=O)c1ccccc1CN1CCN(CC1)c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
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| InChI |
InChI=1S/C34H35F4N5O4/c1-22-30(41-17-15-40(16-18-41)19-24-11-6-7-12-25(24)32(45)47-2)31(44)43(21-29(39)23-9-4-3-5-10-23)33(46)42(22)20-26-27(34(36,37)38)13-8-14-28(26)35/h3-14,29H,15-21,39H2,1-2H3/t29-/m0/s1
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| InChIKey |
NWPXJBNXDNMAFP-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