General Information of the Compound
| Compound ID |
CP0536026
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| Compound Name |
US9120798, 15
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| Structure |
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| Formula |
C31H32ClF3N6OS
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| Molecular Weight |
629.152
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| Canonical SMILES |
CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2Nc2nnc(s2)-c2ccc(nc2)C(F)(F)F)CC1
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| InChI |
InChI=1S/C31H32ClF3N6OS/c1-29(2,3)17-40-14-12-30(13-15-40)18-41(26-23(42)10-9-20(32)25(26)30)22-7-5-4-6-21(22)37-28-39-38-27(43-28)19-8-11-24(36-16-19)31(33,34)35/h4-11,16,42H,12-15,17-18H2,1-3H3,(H,37,39)
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| InChIKey |
JHTKBXYFLNDANQ-UHFFFAOYSA-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