General Information of the Compound
| Compound ID |
CP0048988
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| Compound Name |
4-(quinolin-4-ylmethylamino)-N-(3-(trifluoromethyl)phenyl)isothiazole-3-carboxamide
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| Structure |
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| Formula |
C21H15F3N4OS
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| Molecular Weight |
428.439
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| Canonical SMILES |
FC(F)(F)c1cccc(NC(=O)c2nscc2NCc2ccnc3ccccc23)c1
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| InChI |
InChI=1S/C21H15F3N4OS/c22-21(23,24)14-4-3-5-15(10-14)27-20(29)19-18(12-30-28-19)26-11-13-8-9-25-17-7-2-1-6-16(13)17/h1-10,12,26H,11H2,(H,27,29)
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| InChIKey |
BWOICBFNIQMBIO-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