General Information of the Compound
| Compound ID |
CP0500033
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| Compound Name |
1-[(6S)-3-butylsulfanyl-6-(6-methylpyridin-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
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| Structure |
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| Formula |
C22H23N5O2S
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| Molecular Weight |
421.526
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| Canonical SMILES |
CCCCSc1nnc-2c(O[C@H](N(C(C)=O)c3ccccc-23)c2cccc(C)n2)n1
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| InChI |
InChI=1S/C22H23N5O2S/c1-4-5-13-30-22-24-20-19(25-26-22)16-10-6-7-12-18(16)27(15(3)28)21(29-20)17-11-8-9-14(2)23-17/h6-12,21H,4-5,13H2,1-3H3/t21-/m0/s1
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| InChIKey |
LXQOCQRNDBICML-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