General Information of the Compound
| Compound ID |
CP0420589
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| Compound Name |
US9605006, 1
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| Structure |
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| Formula |
C21H22FN7O2S
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| Molecular Weight |
455.519
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| Canonical SMILES |
C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
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| InChI |
InChI=1S/C21H22FN7O2S/c1-21(13-32(31)26-8-2-3-9-29(32)20(24)28-21)16-10-15(5-6-17(16)22)27-19(30)18-7-4-14(11-23)12-25-18/h4-7,10,12H,2-3,8-9,13H2,1H3,(H2,24,28)(H,27,30)/t21-,32-/m0/s1
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| InChIKey |
TYXNQWJIQRANBK-MNAQKMTRSA-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