General Information of the Compound
| Compound ID |
CP0527214
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| Compound Name |
1-[(6S)-6-(3-bromo-4-methoxyphenyl)-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 |
C21H19BrN4O3S
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| Molecular Weight |
487.379
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| Canonical SMILES |
CCC(=O)N1[C@@H](Oc2nc(SC)nnc2-c2ccccc12)c1ccc(OC)c(Br)c1
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| InChI |
InChI=1S/C21H19BrN4O3S/c1-4-17(27)26-15-8-6-5-7-13(15)18-19(23-21(30-3)25-24-18)29-20(26)12-9-10-16(28-2)14(22)11-12/h5-11,20H,4H2,1-3H3/t20-/m0/s1
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| InChIKey |
XBSNNPPSDHXGMB-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