General Information of the Compound
| Compound ID |
CP0522706
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| Compound Name |
1-[(6S)-3-methylsulfanyl-6-(3-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
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| Structure |
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| Formula |
C20H20N4O2S2
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| Molecular Weight |
412.54
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| Canonical SMILES |
CCCC(=O)N1[C@@H](Oc2nc(SC)nnc2-c2ccccc12)c1sccc1C
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| InChI |
InChI=1S/C20H20N4O2S2/c1-4-7-15(25)24-14-9-6-5-8-13(14)16-18(21-20(27-3)23-22-16)26-19(24)17-12(2)10-11-28-17/h5-6,8-11,19H,4,7H2,1-3H3/t19-/m0/s1
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| InChIKey |
WKLYGTUYKOYTIJ-IBGZPJMESA-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