General Information of the Compound
| Compound ID |
CP0543122
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| Compound Name |
2-(1-benzothiophen-3-yl)-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide
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| Structure |
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| Formula |
C31H31ClN2O4S2
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| Molecular Weight |
595.186
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| Canonical SMILES |
CCCOc1ccc(Cl)cc1CN(CCc1ccc(cc1)S(=O)(=O)NCC#C)C(=O)Cc1csc2ccccc12
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| InChI |
InChI=1S/C31H31ClN2O4S2/c1-3-16-33-40(36,37)27-12-9-23(10-13-27)15-17-34(21-24-19-26(32)11-14-29(24)38-18-4-2)31(35)20-25-22-39-30-8-6-5-7-28(25)30/h1,5-14,19,22,33H,4,15-18,20-21H2,2H3
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| InChIKey |
SULZWNXTXGXYBT-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: PT07063, Interferon-inducible protein AIM2
Protein ID: PT03356, NACHT, LRR and PYD domains-containing protein 3
Protein ID: PT06305, NLR family CARD domain-containing protein 4