General Information of the Compound
| Compound ID |
CP0388680
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| Compound Name |
1-[(6S)-3-ethylsulfanyl-6-(4-methylsulfanylphenyl)-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 |
C22H22N4O2S2
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| Molecular Weight |
438.578
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| Canonical SMILES |
CCSc1nnc-2c(O[C@H](N(C(=O)CC)c3ccccc-23)c2ccc(SC)cc2)n1
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| InChI |
InChI=1S/C22H22N4O2S2/c1-4-18(27)26-17-9-7-6-8-16(17)19-20(23-22(25-24-19)30-5-2)28-21(26)14-10-12-15(29-3)13-11-14/h6-13,21H,4-5H2,1-3H3/t21-/m0/s1
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| InChIKey |
CVKXLTVBYVCWOR-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