General Information of the Compound
| Compound ID |
CP0545815
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| Compound Name |
US9266876, 216
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| Structure |
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| Formula |
C25H27F3N8OS
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| Molecular Weight |
544.607
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)Cn1ncc2CN(C)CCc12)c1sc(nc1-c1nc2ccccc2[nH]1)C(F)(F)F
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| InChI |
InChI=1S/C25H27F3N8OS/c1-15-12-34(9-10-35(15)20(37)14-36-19-7-8-33(2)13-16(19)11-29-36)23-21(32-24(38-23)25(26,27)28)22-30-17-5-3-4-6-18(17)31-22/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,30,31)/t15-/m1/s1
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| InChIKey |
PHGYQHBZUQJQLE-OAHLLOKOSA-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