General Information of the Compound
| Compound ID |
CP0442546
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| Compound Name |
1-(3-chlorophenyl)-3-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl)-2-(2-phenylethynyl)-9H-purin-6-yl)urea
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| Structure |
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| Formula |
C27H24ClN7O5
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| Molecular Weight |
561.986
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3cccc(Cl)c3)nc(nc12)C#Cc1ccccc1
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| InChI |
InChI=1S/C27H24ClN7O5/c1-2-29-25(38)22-20(36)21(37)26(40-22)35-14-30-19-23(34-27(39)31-17-10-6-9-16(28)13-17)32-18(33-24(19)35)12-11-15-7-4-3-5-8-15/h3-10,13-14,20-22,26,36-37H,2H2,1H3,(H,29,38)(H2,31,32,33,34,39)/t20-,21+,22-,26+/m0/s1
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| InChIKey |
PBLVWNJUSBYJFE-IMIIHFCZSA-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