General Information of the Compound
| Compound ID |
CP0325626
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| Compound Name |
US9085576, 363
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| Structure |
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| Formula |
C21H15ClF2N6O
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| Molecular Weight |
440.841
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| Canonical SMILES |
NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(Nc2ncc(F)c3cc(cnc23)C#N)ccc1Cl
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| InChI |
InChI=1S/C21H15ClF2N6O/c22-15-2-1-11(4-13(15)21(9-23)14-5-17(14)31-20(26)30-21)29-19-18-12(16(24)8-28-19)3-10(6-25)7-27-18/h1-4,7-8,14,17H,5,9H2,(H2,26,30)(H,28,29)/t14-,17+,21+/m0/s1
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| InChIKey |
MMXLEVJOTFQDPO-AVBTWRTFSA-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