General Information of the Compound
| Compound ID |
CP0317925
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| Compound Name |
2-(3-(3-((5-cyclobutylthiophen- 2-yl)ethynyl)phenyl)- 5-(2-cyclopropylethyl)- 4-(3-fluoro-4-sulfamoylbenzyl)- 1H-pyrazol-1-yl)thiazole-4- carboxylic acid
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| Structure |
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| Formula |
C35H31FN4O4S3
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| Molecular Weight |
686.856
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| Canonical SMILES |
NS(=O)(=O)c1ccc(Cc2c(CCC3CC3)n(nc2-c2cccc(c2)C#Cc2ccc(s2)C2CCC2)-c2nc(cs2)C(O)=O)cc1F
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| InChI |
InChI=1S/C35H31FN4O4S3/c36-28-19-23(11-16-32(28)47(37,43)44)18-27-30(14-10-21-7-8-21)40(35-38-29(20-45-35)34(41)42)39-33(27)25-6-1-3-22(17-25)9-12-26-13-15-31(46-26)24-4-2-5-24/h1,3,6,11,13,15-17,19-21,24H,2,4-5,7-8,10,14,18H2,(H,41,42)(H2,37,43,44)
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| InChIKey |
DYNXSJAPVULPQJ-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: PT02629, L-lactate dehydrogenase A chain