General Information of the Compound
| Compound ID |
CP0388678
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| Compound Name |
1-[(6S)-6-(5-bromo-2-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
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| Structure |
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| Formula |
C22H21BrN4O3S
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| Molecular Weight |
501.406
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| Canonical SMILES |
CCOc1ccc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
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| InChI |
InChI=1S/C22H21BrN4O3S/c1-4-18(28)27-16-9-7-6-8-14(16)19-20(24-22(31-3)26-25-19)30-21(27)15-12-13(23)10-11-17(15)29-5-2/h6-12,21H,4-5H2,1-3H3/t21-/m0/s1
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| InChIKey |
FGCHSNZLMGFCIE-NRFANRHFSA-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