General Information of the Compound
| Compound ID |
CP0086937
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| Compound Name |
alkynyl ether, 28
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| Structure |
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| Formula |
C34H28F3NO5S
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| Molecular Weight |
619.661
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| Canonical SMILES |
OC(=O)COc1ccc(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#Cc2cccnc2)c2CCCCc12
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| InChI |
InChI=1S/C34H28F3NO5S/c35-34(36,37)25-10-12-26(13-11-25)42-21-24-9-15-32(30(19-24)41-18-4-6-23-5-3-17-38-20-23)44-31-16-14-29(43-22-33(39)40)27-7-1-2-8-28(27)31/h3,5,9-17,19-20H,1-2,7-8,18,21-22H2,(H,39,40)
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| InChIKey |
NUJKYSJRDHOZSO-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: PT00910, Peroxisome proliferator-activated receptor alpha
Protein ID: PT00909, Peroxisome proliferator-activated receptor delta
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma