General Information of the Compound
| Compound ID |
CP0439946
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| Compound Name |
(3S)-4-[[(4S)-4-(4-bromo-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
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| Structure |
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| Formula |
C21H20BrFN4O5S
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| Molecular Weight |
539.383
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| Canonical SMILES |
COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(Br)c(F)c1)c1nccs1
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| InChI |
InChI=1S/C21H20BrFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)11-2-3-12(22)13(23)8-11/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1
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| InChIKey |
ORRJAXUNRZHFKO-RDJZCZTQSA-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