General Information of the Compound
| Compound ID |
CP0546131
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| Compound Name |
[2-amino-5-[4-[1-[7-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]heptyl]triazol-4-yl]phenyl]-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
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| Structure |
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| Formula |
C43H42F3N9O5S
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| Molecular Weight |
853.928
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1
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| InChI |
InChI=1S/C43H42F3N9O5S/c44-43(45,46)29-13-9-12-28(20-29)32-33(35(57)26-10-5-4-6-11-26)39(47)61-38(32)27-16-14-25(15-17-27)30-21-54(53-52-30)19-8-3-1-2-7-18-48-40-34-41(50-23-49-40)55(24-51-34)42-37(59)36(58)31(22-56)60-42/h4-6,9-17,20-21,23-24,31,36-37,42,56,58-59H,1-3,7-8,18-19,22,47H2,(H,48,49,50)/t31-,36-,37-,42-/m1/s1
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| InChIKey |
UCJAMDTYPKYTDZ-GYNPLWBUSA-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