General Information of the Compound
| Compound ID |
CP0500032
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| Compound Name |
1-[(6S)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
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| Structure |
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| Formula |
C22H20N4O3S
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| Molecular Weight |
420.494
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| Canonical SMILES |
CSc1nnc-2c(O[C@H](N(C(C)=O)c3ccccc-23)c2ccc(OCC=C)cc2)n1
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| InChI |
InChI=1S/C22H20N4O3S/c1-4-13-28-16-11-9-15(10-12-16)21-26(14(2)27)18-8-6-5-7-17(18)19-20(29-21)23-22(30-3)25-24-19/h4-12,21H,1,13H2,2-3H3/t21-/m0/s1
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| InChIKey |
AVHKAPNQTJIMCD-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