General Information of the Compound
| Compound ID |
CP0452666
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| Compound Name |
4-(4-fluorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methyl)-5-(4-(methylsulfonyl)phenyl)pyrimidine
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| Structure |
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| Formula |
C23H20FN3O2S
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| Molecular Weight |
421.497
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| Canonical SMILES |
Cn1cccc1Cc1ncc(-c2ccc(cc2)S(C)(=O)=O)c(n1)-c1ccc(F)cc1
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| InChI |
InChI=1S/C23H20FN3O2S/c1-27-13-3-4-19(27)14-22-25-15-21(16-7-11-20(12-8-16)30(2,28)29)23(26-22)17-5-9-18(24)10-6-17/h3-13,15H,14H2,1-2H3
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| InChIKey |
MNOONXYZUAAMRR-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: PT00940, Prostaglandin G/H synthase 1
Protein ID: PT00901, Prostaglandin G/H synthase 2