General Information of the Compound
| Compound ID |
CP0716729
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| Compound Name |
US8592371, 3
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| Structure |
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| Formula |
C21H26F2N4O3S
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| Molecular Weight |
452.527
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| Canonical SMILES |
N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CCCC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
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| InChI |
InChI=1S/C21H26F2N4O3S/c22-14-5-6-18(23)17(7-14)21-19(24)8-15(12-30-21)26-10-13-9-25-27(20(13)11-26)31(28,29)16-3-1-2-4-16/h5-7,9,15-16,19,21H,1-4,8,10-12,24H2/t15-,19+,21-/m1/s1
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| InChIKey |
OQYMNVVXGACVAN-MFMILTCTSA-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