General Information of the Compound
| Compound ID |
CP0336974
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| Compound Name |
MLS000591280
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| Structure |
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| Formula |
C16H9F6N5O3S
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| Molecular Weight |
465.335
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| Canonical SMILES |
[O-][N+](=O)c1ccc2nc(NC(NC(=O)c3cccnc3)(C(F)(F)F)C(F)(F)F)sc2c1
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| InChI |
InChI=1S/C16H9F6N5O3S/c17-15(18,19)14(16(20,21)22,25-12(28)8-2-1-5-23-7-8)26-13-24-10-4-3-9(27(29)30)6-11(10)31-13/h1-7H,(H,24,26)(H,25,28)
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| InChIKey |
SFAODBVTGWNNCF-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: PT06172, Mothers against decapentaplegic homolog 3
Protein ID: PT06124, Paired box protein Pax-8