General Information of the Compound
| Compound ID |
CP0417548
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| Compound Name |
7-[(E)-but-2-enyl]-8-[(4-chlorobenzyl)thio]-3-methyl-xanthine
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| Structure |
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| Formula |
C17H17ClN4O2S
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| Molecular Weight |
376.869
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| Canonical SMILES |
C\C=C\Cn1c(SCc2ccc(Cl)cc2)nc2n(C)c(=O)[nH]c(=O)c12
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| InChI |
InChI=1S/C17H17ClN4O2S/c1-3-4-9-22-13-14(21(2)16(24)20-15(13)23)19-17(22)25-10-11-5-7-12(18)8-6-11/h3-8H,9-10H2,1-2H3,(H,20,23,24)/b4-3+
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| InChIKey |
ZXTUFZXGGINDRX-ONEGZZNKSA-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: PT01446, Interleukin-8
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic