General Information of the Compound
| Compound ID |
CP0474559
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| Compound Name |
3-{4-[2-Amino-6-(4-benzoyl-piperazin-1-yl)-pyrimidin-4-yloxy]-phenyl}-2-methyl-2-phenoxy-propionic acid
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| Structure |
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| Formula |
C31H31N5O5
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| Molecular Weight |
553.619
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| Canonical SMILES |
CC(Cc1ccc(Oc2cc(nc(N)n2)N2CCN(CC2)C(=O)c2ccccc2)cc1)(Oc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C31H31N5O5/c1-31(29(38)39,41-25-10-6-3-7-11-25)21-22-12-14-24(15-13-22)40-27-20-26(33-30(32)34-27)35-16-18-36(19-17-35)28(37)23-8-4-2-5-9-23/h2-15,20H,16-19,21H2,1H3,(H,38,39)(H2,32,33,34)
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| InChIKey |
MCWBJWOTAYKTQB-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: PT01109, 11-beta-hydroxysteroid dehydrogenase 1
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma