General Information of the Compound
| Compound ID |
CP0492219
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| Compound Name |
1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
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| Structure |
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| Formula |
C21H17BrN4O4S
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| Molecular Weight |
501.362
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| Canonical SMILES |
CCSc1nnc-2c(O[C@@H](N(C(C)=O)c3ccccc-23)c2cc3OCOc3cc2Br)n1
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| InChI |
InChI=1S/C21H17BrN4O4S/c1-3-31-21-23-19-18(24-25-21)12-6-4-5-7-15(12)26(11(2)27)20(30-19)13-8-16-17(9-14(13)22)29-10-28-16/h4-9,20H,3,10H2,1-2H3/t20-/m1/s1
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| InChIKey |
RUXHFCLYPGECEW-HXUWFJFHSA-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