General Information of the Compound
| Compound ID |
CP0509731
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| Compound Name |
1-(3-chlorophenyl)-3-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl)-2-(hex-1-ynyl)-9H-purin-6-yl)urea
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| Structure |
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| Formula |
C25H28ClN7O5
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| Molecular Weight |
541.996
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| Canonical SMILES |
CCCCC#Cc1nc(NC(=O)Nc2cccc(Cl)c2)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
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| InChI |
InChI=1S/C25H28ClN7O5/c1-3-5-6-7-11-16-30-21(32-25(37)29-15-10-8-9-14(26)12-15)17-22(31-16)33(13-28-17)24-19(35)18(34)20(38-24)23(36)27-4-2/h8-10,12-13,18-20,24,34-35H,3-6H2,1-2H3,(H,27,36)(H2,29,30,31,32,37)/t18-,19+,20-,24+/m0/s1
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| InChIKey |
XDTNYBDDMRQHFY-CMCWBKRRSA-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