General Information of the Compound
| Compound ID |
CP0539856
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| Compound Name |
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-hydroxy-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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| Formula |
C31H28F2N4O6S2
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| Molecular Weight |
654.717
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| Canonical SMILES |
NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CC(O)C2CCOC2)-c2nc(cs2)C(O)=O)cc1F
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| InChI |
InChI=1S/C31H28F2N4O6S2/c32-23-6-4-20(14-19(23)5-7-27(38)21-9-10-43-15-21)29-22(11-18-3-8-28(24(33)12-18)45(34,41)42)26(13-17-1-2-17)37(36-29)31-35-25(16-44-31)30(39)40/h3-4,6,8,12,14,16-17,21,27,38H,1-2,9-11,13,15H2,(H,39,40)(H2,34,41,42)
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| InChIKey |
IMKLRBOMXNZCII-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000569 | A-673 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2635 nM
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TI
LI
LO
TS
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