General Information of the Compound
| Compound ID |
CP0413583
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| Compound Name |
US9266876, 230
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| Structure |
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| Formula |
C22H22F4N8OS
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| Molecular Weight |
522.532
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1nc2c(F)cccc2[nH]1)C(F)(F)F
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| InChI |
InChI=1S/C22H22F4N8OS/c1-11-9-32(7-8-33(11)16(35)10-34-13(3)27-12(2)31-34)20-18(30-21(36-20)22(24,25)26)19-28-15-6-4-5-14(23)17(15)29-19/h4-6,11H,7-10H2,1-3H3,(H,28,29)/t11-/m1/s1
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| InChIKey |
PTPLFXLDZSNCPH-LLVKDONJSA-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