General Information of the Compound
| Compound ID |
CP0466644
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| Compound Name |
US9126941, RD53
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| Structure |
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| Formula |
C23H21F3N4OS
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| Molecular Weight |
458.509
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| Canonical SMILES |
CN1CCC2(CC1)N(C(=S)N(C2=O)c1ccc([N+]#[C-])c(c1)C(F)(F)F)c1ccc(C)cc1
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| InChI |
InChI=1S/C23H21F3N4OS/c1-15-4-6-16(7-5-15)30-21(32)29(20(31)22(30)10-12-28(3)13-11-22)17-8-9-19(27-2)18(14-17)23(24,25)26/h4-9,14H,10-13H2,1,3H3
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| InChIKey |
VUKQYJFBVVTBSC-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