General Information of the Compound
| Compound ID |
CP0039860
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| Compound Name |
But-2-ynoic acid [4-(3-bromo-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl]-amide
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| Structure |
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| Formula |
C21H15BrN4O2
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| Molecular Weight |
435.281
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| Canonical SMILES |
COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C#CC
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| InChI |
InChI=1S/C21H15BrN4O2/c1-3-5-20(27)26-18-9-16-17(10-19(18)28-2)24-12-13(11-23)21(16)25-15-7-4-6-14(22)8-15/h4,6-10,12H,1-2H3,(H,24,25)(H,26,27)
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| InChIKey |
PLQLHGCLAWKBJG-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