General Information of the Compound
| Compound ID |
CP0208488
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| Compound Name |
2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-1lambda*6*-thia-2-aza-anthracene-3-carboxylic acid {(S)-1-benzyl-2-[2-(4-nitro-benzenesulfonylamino)-ethylcarbamoyl]-2-oxo-ethyl}-amide
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| Structure |
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| Formula |
C31H33N5O11S2
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| Molecular Weight |
715.763
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| Canonical SMILES |
CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(cc1)[N+]([O-])=O
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| InChI |
InChI=1S/C31H33N5O11S2/c1-2-35-25(17-21-18-26-27(47-15-14-46-26)19-28(21)49(35,44)45)30(38)34-24(16-20-6-4-3-5-7-20)29(37)31(39)32-12-13-33-48(42,43)23-10-8-22(9-11-23)36(40)41/h3-11,18-19,24-25,33H,2,12-17H2,1H3,(H,32,39)(H,34,38)/t24-,25?/m0/s1
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| InChIKey |
TUGRHJMHLNWTQU-SKCDSABHSA-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