General Information of the Compound
| Compound ID |
CP0365470
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| Compound Name |
2-[5-(cyclopropylmethyl)-3-[3-(3,3-difluoroprop-1-ynyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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| Formula |
C27H20F4N4O4S2
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| Molecular Weight |
604.607
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| Canonical SMILES |
NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CC(F)F)-c2nc(cs2)C(O)=O)cc1F
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| InChI |
InChI=1S/C27H20F4N4O4S2/c28-19-6-4-17(12-16(19)5-8-24(30)31)25-18(9-15-3-7-23(20(29)10-15)41(32,38)39)22(11-14-1-2-14)35(34-25)27-33-21(13-40-27)26(36)37/h3-4,6-7,10,12-14,24H,1-2,9,11H2,(H,36,37)(H2,32,38,39)
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| InChIKey |
IDFGVAKRSVUJAR-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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