General Information of the Compound
| Compound ID |
CP0500057
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| Compound Name |
US9126941, RD55
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| Structure |
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| Formula |
C21H15F3N4O3S
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| Molecular Weight |
460.437
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| Canonical SMILES |
[O-][N+](=O)c1ccc(cc1)N1C(=S)N(C(=O)C11CCCC1)c1ccc([N+]#[C-])c(c1)C(F)(F)F
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| InChI |
InChI=1S/C21H15F3N4O3S/c1-25-17-9-8-15(12-16(17)21(22,23)24)26-18(29)20(10-2-3-11-20)27(19(26)32)13-4-6-14(7-5-13)28(30)31/h4-9,12H,2-3,10-11H2
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| InChIKey |
SKOUTWQROUWUGY-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