General Information of the Compound
| Compound ID |
CP0568950
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| Compound Name |
[2-amino-5-[4-[1-[5-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentyl]triazol-4-yl]phenyl]-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
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| Structure |
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| Formula |
C41H38F3N9O5S
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| Molecular Weight |
825.874
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1
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| InChI |
InChI=1S/C41H38F3N9O5S/c42-41(43,44)27-11-7-10-26(18-27)30-31(33(55)24-8-3-1-4-9-24)37(45)59-36(30)25-14-12-23(13-15-25)28-19-52(51-50-28)17-6-2-5-16-46-38-32-39(48-21-47-38)53(22-49-32)40-35(57)34(56)29(20-54)58-40/h1,3-4,7-15,18-19,21-22,29,34-35,40,54,56-57H,2,5-6,16-17,20,45H2,(H,46,47,48)/t29-,34-,35-,40-/m1/s1
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| InChIKey |
LLIMHIKUYCHLCJ-VAXJMDPPSA-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