General Information of the Compound
| Compound ID |
CP0540919
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| Compound Name |
(2S)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C22H20ClF3N4O4S
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| Molecular Weight |
528.94
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| Canonical SMILES |
CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1
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| InChI |
InChI=1S/C22H20ClF3N4O4S/c1-2-34-21(33)16-14(9-30-10-22(25,26)8-15(30)20(31)32)28-18(19-27-5-6-35-19)29-17(16)12-4-3-11(24)7-13(12)23/h3-7,15,17H,2,8-10H2,1H3,(H,28,29)(H,31,32)/t15-,17-/m0/s1
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| InChIKey |
ZKNHAEMTQUHVFE-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