General Information of the Compound
| Compound ID |
CP0439239
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| Compound Name |
(S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-4-(2-phenyl-6-(2,2,2-trifluoroethylthio)pyrimidine-4-carboxamido)pentanoic acid
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| Structure |
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| Formula |
C28H34F3N5O6S
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| Molecular Weight |
625.67
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| Canonical SMILES |
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(SCC(F)(F)F)nc(n1)-c1ccccc1
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| InChI |
InChI=1S/C28H34F3N5O6S/c1-2-3-7-16-42-27(41)36-14-12-35(13-15-36)26(40)20(10-11-23(37)38)33-25(39)21-17-22(43-18-28(29,30)31)34-24(32-21)19-8-5-4-6-9-19/h4-6,8-9,17,20H,2-3,7,10-16,18H2,1H3,(H,33,39)(H,37,38)/t20-/m0/s1
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| InChIKey |
IKYJUKSLGLNACS-FQEVSTJZSA-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