General Information of the Compound
| Compound ID |
CP0440341
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| Compound Name |
3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzofuran-4-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
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| Structure |
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| Formula |
C34H33F4N5O3
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| Molecular Weight |
635.662
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| Canonical SMILES |
Cc1c(N2CCN(Cc3cccc4occc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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| InChI |
InChI=1S/C34H33F4N5O3/c1-22-31(41-16-14-40(15-17-41)19-24-9-5-12-30-25(24)13-18-46-30)32(44)43(21-29(39)23-7-3-2-4-8-23)33(45)42(22)20-26-27(34(36,37)38)10-6-11-28(26)35/h2-13,18,29H,14-17,19-21,39H2,1H3/t29-/m0/s1
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| InChIKey |
KNAUCXRHEZTOTG-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