General Information of the Compound
| Compound ID |
CP0537720
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| Compound Name |
2-[5-(2-cyclopropylethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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| Formula |
C32H26F2N4O4S3
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| Molecular Weight |
664.781
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| Canonical SMILES |
Cc1cc(cs1)C#Cc1cc(ccc1F)-c1nn(c(CCC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O)-c1nc(cs1)C(O)=O
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| InChI |
InChI=1S/C32H26F2N4O4S3/c1-18-12-21(16-43-18)4-7-22-15-23(8-9-25(22)33)30-24(13-20-6-11-29(26(34)14-20)45(35,41)42)28(10-5-19-2-3-19)38(37-30)32-36-27(17-44-32)31(39)40/h6,8-9,11-12,14-17,19H,2-3,5,10,13H2,1H3,(H,39,40)(H2,35,41,42)
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| InChIKey |
ZAGPASSCPKKTBO-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 = 223 nM
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TI
LI
LO
TS
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