General Information of the Compound
| Compound ID |
CP0546574
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| Compound Name |
3-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[7-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]heptyl]propanamide
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| Structure |
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| Formula |
C38H42F3N7O6S
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| Molecular Weight |
781.858
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| Canonical SMILES |
Nc1sc(CCC(=O)NCCCCCCCNc2ncnc3n(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/C38H42F3N7O6S/c39-38(40,41)24-13-9-12-23(18-24)28-26(55-34(42)29(28)31(51)22-10-5-4-6-11-22)14-15-27(50)43-16-7-2-1-3-8-17-44-35-30-36(46-20-45-35)48(21-47-30)37-33(53)32(52)25(19-49)54-37/h4-6,9-13,18,20-21,25,32-33,37,49,52-53H,1-3,7-8,14-17,19,42H2,(H,43,50)(H,44,45,46)/t25-,32-,33-,37-/m1/s1
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| InChIKey |
QNLUIKJYTCLSEQ-KRORINPRSA-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