General Information of the Compound
| Compound ID |
CP0414728
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| Compound Name |
2-[4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]-2-methylphenyl]acetic acid
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| Structure |
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| Formula |
C29H28Cl2N2O4
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| Molecular Weight |
539.459
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| Canonical SMILES |
CC(C)c1onc(c1COc1ccc(CNc2ccc(CC(O)=O)c(C)c2)cc1)-c1c(Cl)cccc1Cl
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| InChI |
InChI=1S/C29H28Cl2N2O4/c1-17(2)29-23(28(33-37-29)27-24(30)5-4-6-25(27)31)16-36-22-11-7-19(8-12-22)15-32-21-10-9-20(14-26(34)35)18(3)13-21/h4-13,17,32H,14-16H2,1-3H3,(H,34,35)
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| InChIKey |
PTWCCTSBLCXYAP-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: PT01286, Bile acid receptor
Protein ID: PT00909, Peroxisome proliferator-activated receptor delta