General Information of the Compound
| Compound ID |
CP0552591
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| Compound Name |
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-(oxolan-2-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 |
C31H28F2N4O5S2
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| Molecular Weight |
638.718
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| Canonical SMILES |
NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CCC2CCCO2)-c2nc(cs2)C(O)=O)cc1F
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| InChI |
InChI=1S/C31H28F2N4O5S2/c32-24-10-9-21(16-20(24)3-1-4-22-5-2-12-42-22)29-23(13-19-8-11-28(25(33)14-19)44(34,40)41)27(15-18-6-7-18)37(36-29)31-35-26(17-43-31)30(38)39/h8-11,14,16-18,22H,2,4-7,12-13,15H2,(H,38,39)(H2,34,40,41)
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| InChIKey |
XNKXKMIABXRUNJ-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