General Information of the Compound
| Compound ID |
CP0528696
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| Compound Name |
1H-Pyrrole-3-carboxylic acid{3-[(6-fluoro-1,1-dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-yl)-phenyl-amino]-2,2-dimethyl-propyl}-amide
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| Structure |
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| Formula |
C23H23FN4O3S
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| Molecular Weight |
454.527
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| Canonical SMILES |
CC(C)(CNC(=O)c1cc[nH]c1)CN(C1=NS(=O)(=O)c2cc(F)ccc12)c1ccccc1
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| InChI |
InChI=1S/C23H23FN4O3S/c1-23(2,14-26-22(29)16-10-11-25-13-16)15-28(18-6-4-3-5-7-18)21-19-9-8-17(24)12-20(19)32(30,31)27-21/h3-13,25H,14-15H2,1-2H3,(H,26,29)
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| InChIKey |
DOOTWSSMNNBCAL-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