General Information of the Compound
| Compound ID |
CP0227472
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| Compound Name |
US9085576, 317
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| Structure |
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| Formula |
C20H16ClF2N5O3
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| Molecular Weight |
447.829
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| Canonical SMILES |
NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1Cl
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| InChI |
InChI=1S/C20H16ClF2N5O3/c1-2-3-30-16-8-25-14(7-26-16)18(29)27-10-4-12(17(21)13(23)5-10)20(9-22)11-6-15(11)31-19(24)28-20/h1,4-5,7-8,11,15H,3,6,9H2,(H2,24,28)(H,27,29)/t11-,15+,20-/m0/s1
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| InChIKey |
IHCBQIHTSNGMPW-RPLLZPRCSA-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