General Information of the Compound
| Compound ID |
CP0500055
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| Compound Name |
US9126941, RD13
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| Structure |
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| Formula |
C21H15ClF3N3O3S
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| Molecular Weight |
481.883
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| Canonical SMILES |
CC1(C)N(C(=S)N(C1=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(OC(=O)CCl)cc1
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| InChI |
InChI=1S/C21H15ClF3N3O3S/c1-20(2)18(30)27(13-6-9-16(26-3)15(10-13)21(23,24)25)19(32)28(20)12-4-7-14(8-5-12)31-17(29)11-22/h4-10H,11H2,1-2H3
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| InChIKey |
FAGNHMBDKVBEPH-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