General Information of the Compound
| Compound ID |
CP0558851
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| Compound Name |
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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| Structure |
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| Formula |
C28H24F2N4O5S2
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| Molecular Weight |
598.653
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| Canonical SMILES |
NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CCCO)-c2nc(cs2)C(O)=O)cc1F
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| InChI |
InChI=1S/C28H24F2N4O5S2/c29-21-8-7-19(14-18(21)3-1-2-10-35)26-20(11-17-6-9-25(22(30)12-17)41(31,38)39)24(13-16-4-5-16)34(33-26)28-32-23(15-40-28)27(36)37/h6-9,12,14-16,35H,2,4-5,10-11,13H2,(H,36,37)(H2,31,38,39)
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| InChIKey |
UVHBNZVRUUNKPH-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 | |
| CL000207 | MIA PaCa-2 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1327 nM
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TI
LI
LO
TS
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