General Information of the Compound
| Compound ID |
CP0517079
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| Compound Name |
tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
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| Formula |
C28H33BrFN5O4S
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| Molecular Weight |
634.572
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| Canonical SMILES |
CCOC(=O)C1=C(CN2CCC3(CN(C3)C(=O)OC(C)(C)C)C2)NC(=NC1c1ccc(F)cc1Br)c1nccs1
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| InChI |
InChI=1S/C28H33BrFN5O4S/c1-5-38-25(36)21-20(13-34-10-8-28(14-34)15-35(16-28)26(37)39-27(2,3)4)32-23(24-31-9-11-40-24)33-22(21)18-7-6-17(30)12-19(18)29/h6-7,9,11-12,22H,5,8,10,13-16H2,1-4H3,(H,32,33)
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| InChIKey |
KLEVNQJHKVQAHA-UHFFFAOYSA-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