General Information of the Compound
| Compound ID |
CP0552835
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| Compound Name |
5-[4-oxo-1-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
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| Formula |
C22H15F3N4O3S
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| Molecular Weight |
472.448
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| Canonical SMILES |
FC(F)(F)c1cc(cnc1C#N)N1C(=S)N(c2ccc3C(=O)OCc3c2)C2(CCCC2)C1=O
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| InChI |
InChI=1S/C22H15F3N4O3S/c23-22(24,25)16-8-14(10-27-17(16)9-26)28-19(31)21(5-1-2-6-21)29(20(28)33)13-3-4-15-12(7-13)11-32-18(15)30/h3-4,7-8,10H,1-2,5-6,11H2
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| InChIKey |
IZQJQLFZJQVAFO-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