General Information of the Compound
| Compound ID |
CP0544797
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| Compound Name |
4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[5-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]pent-4-ynyl]benzamide
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| Structure |
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| Formula |
C46H38F3N7O6S
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| Molecular Weight |
873.914
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
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| InChI |
InChI=1S/C46H38F3N7O6S/c47-46(48,49)31-12-7-11-30(22-31)34-35(37(58)27-9-4-1-5-10-27)41(50)63-40(34)28-15-17-29(18-16-28)44(61)51-21-6-2-3-8-26-13-19-32(20-14-26)55-42-36-43(53-24-52-42)56(25-54-36)45-39(60)38(59)33(23-57)62-45/h1,4-5,7,9-20,22,24-25,33,38-39,45,57,59-60H,2,6,21,23,50H2,(H,51,61)(H,52,53,55)/t33-,38-,39-,45-/m1/s1
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| InChIKey |
MMKNPNDGKGECTI-VKKZGUSMSA-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