General Information of the Compound
| Compound ID |
CP0439947
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| Compound Name |
(2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-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 |
C21H18F4N4O4S
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| Molecular Weight |
498.458
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| Canonical SMILES |
COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)c(F)c1)c1nccs1
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| InChI |
InChI=1S/C21H18F4N4O4S/c1-33-20(32)15-13(8-29-9-21(24,25)7-14(29)19(30)31)27-17(18-26-4-5-34-18)28-16(15)10-2-3-11(22)12(23)6-10/h2-6,14,16H,7-9H2,1H3,(H,27,28)(H,30,31)/t14-,16-/m0/s1
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| InChIKey |
POABWLFRHGCMAH-HOCLYGCPSA-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