General Information of the Compound
| Compound ID |
CP0471304
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| Compound Name |
US9266876, 222
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| Structure |
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| Formula |
C27H31F3N8OS
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| Molecular Weight |
572.661
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)Cn1cc(cn1)C1CCN(C)CC1)c1sc(nc1-c1nc2ccccc2[nH]1)C(F)(F)F
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| InChI |
InChI=1S/C27H31F3N8OS/c1-17-14-36(11-12-38(17)22(39)16-37-15-19(13-31-37)18-7-9-35(2)10-8-18)25-23(34-26(40-25)27(28,29)30)24-32-20-5-3-4-6-21(20)33-24/h3-6,13,15,17-18H,7-12,14,16H2,1-2H3,(H,32,33)/t17-/m1/s1
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| InChIKey |
MDOLKXWWPFVDTC-QGZVFWFLSA-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