General Information of the Compound
| Compound ID |
CP0509579
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| Compound Name |
1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
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| Structure |
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| Formula |
C21H20N4O4S
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| Molecular Weight |
424.482
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| Canonical SMILES |
COc1ccc(OC)c(c1)[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O
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| InChI |
InChI=1S/C21H20N4O4S/c1-12(26)25-16-8-6-5-7-14(16)18-19(22-21(30-4)24-23-18)29-20(25)15-11-13(27-2)9-10-17(15)28-3/h5-11,20H,1-4H3/t20-/m0/s1
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| InChIKey |
YMTZXJCRWWZPDL-FQEVSTJZSA-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