General Information of the Compound
| Compound ID |
CP0506190
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| Compound Name |
[4-[(6S)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl] acetate
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| Structure |
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| Formula |
C24H24N4O5S
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| Molecular Weight |
480.546
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| Canonical SMILES |
CCOc1cc(ccc1OC(C)=O)[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(C)=O
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| InChI |
InChI=1S/C24H24N4O5S/c1-5-31-20-13-16(11-12-19(20)32-15(4)30)23-28(14(3)29)18-10-8-7-9-17(18)21-22(33-23)25-24(27-26-21)34-6-2/h7-13,23H,5-6H2,1-4H3/t23-/m0/s1
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| InChIKey |
PVDCYPLPCMZVMO-QHCPKHFHSA-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