General Information of the Compound
| Compound ID |
CP0253021
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| Compound Name |
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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| Formula |
C31H29F2N5O4S2
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| Molecular Weight |
637.734
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| Canonical SMILES |
NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CCN2CCCC2)-c2nc(cs2)C(O)=O)cc1F
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| InChI |
InChI=1S/C31H29F2N5O4S2/c32-24-9-8-22(17-21(24)4-3-13-37-11-1-2-12-37)29-23(14-20-7-10-28(25(33)15-20)44(34,41)42)27(16-19-5-6-19)38(36-29)31-35-26(18-43-31)30(39)40/h7-10,15,17-19H,1-2,5-6,11-14,16H2,(H,39,40)(H2,34,41,42)
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| InChIKey |
XBZNEOXUXMGKFD-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