General Information of the Compound
| Compound ID |
CP0569985
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| Compound Name |
4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[3-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]prop-2-ynyl]benzamide
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| Structure |
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| Formula |
C44H34F3N7O6S
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| Molecular Weight |
845.86
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
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| InChI |
InChI=1S/C44H34F3N7O6S/c45-44(46,47)29-10-4-9-28(20-29)32-33(35(56)25-7-2-1-3-8-25)39(48)61-38(32)26-13-15-27(16-14-26)42(59)49-19-5-6-24-11-17-30(18-12-24)53-40-34-41(51-22-50-40)54(23-52-34)43-37(58)36(57)31(21-55)60-43/h1-4,7-18,20,22-23,31,36-37,43,55,57-58H,19,21,48H2,(H,49,59)(H,50,51,53)/t31-,36-,37-,43-/m1/s1
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| InChIKey |
UZZCWGAKTNXRMW-PIJZSZHWSA-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