General Information of the Compound
| Compound ID |
CP0540803
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| Compound Name |
(3S)-4-[[(4S)-4-(4-bromo-3-fluorophenyl)-5-ethoxycarbonyl-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 |
C22H22BrFN4O5S
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| Molecular Weight |
553.41
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| Canonical SMILES |
CCOC(=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/C22H22BrFN4O5S/c1-2-33-22(31)17-15(10-28-6-7-32-11-16(28)21(29)30)26-19(20-25-5-8-34-20)27-18(17)12-3-4-13(23)14(24)9-12/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3,(H,26,27)(H,29,30)/t16-,18-/m0/s1
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| InChIKey |
JFPZNIUENSYEET-WMZOPIPTSA-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