General Information of the Compound
| Compound ID |
CP0546137
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| Compound Name |
3-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[5-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentyl]propanamide
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| Structure |
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| Formula |
C36H38F3N7O6S
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| Molecular Weight |
753.804
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| Canonical SMILES |
Nc1sc(CCC(=O)NCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C36H38F3N7O6S/c37-36(38,39)22-11-7-10-21(16-22)26-24(53-32(40)27(26)29(49)20-8-3-1-4-9-20)12-13-25(48)41-14-5-2-6-15-42-33-28-34(44-18-43-33)46(19-45-28)35-31(51)30(50)23(17-47)52-35/h1,3-4,7-11,16,18-19,23,30-31,35,47,50-51H,2,5-6,12-15,17,40H2,(H,41,48)(H,42,43,44)/t23-,30-,31-,35-/m1/s1
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| InChIKey |
HIILQYRYXOUJFU-YPJCPFORSA-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