General Information of the Compound
| Compound ID |
CP0296134
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| Compound Name |
MLS000679820
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| Structure |
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| Formula |
C20H17N3O6S
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| Molecular Weight |
427.438
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| Canonical SMILES |
COc1cc(NC(=O)COc2ccccc2[N+]([O-])=O)ccc1NC(=O)c1cccs1
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| InChI |
InChI=1S/C20H17N3O6S/c1-28-17-11-13(8-9-14(17)22-20(25)18-7-4-10-30-18)21-19(24)12-29-16-6-3-2-5-15(16)23(26)27/h2-11H,12H2,1H3,(H,21,24)(H,22,25)
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| InChIKey |
DRIUVIBYLSWTGA-UHFFFAOYSA-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
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06033, Microphthalmia-associated transcription factor