General Information of the Compound
| Compound ID |
CP0786452
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| Compound Name |
(S)-2-[(2E,4E)-5-Methylhexadienoyl]-7-(2-{5-methyl-2-[(1E)-5-methylhexen-1-yl]oxazol-4-yl}ethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid tert-butylamine salt
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| Structure |
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| Formula |
C34H49N3O5
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| Molecular Weight |
579.782
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| Canonical SMILES |
CC(C)(C)N.CC(C)=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
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| InChI |
InChI=1S/C30H38N2O5.C4H11N/c1-20(2)9-6-7-11-28-31-26(22(5)37-28)15-16-36-25-14-13-23-18-27(30(34)35)32(19-24(23)17-25)29(33)12-8-10-21(3)4;1-4(2,3)5/h7-8,10-14,17,20,27H,6,9,15-16,18-19H2,1-5H3,(H,34,35);5H2,1-3H3/b11-7+,12-8+;/t27-;/m0./s1
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| InChIKey |
HVDWSUSFZJNVOI-WIWNYAJDSA-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: PT00915, Peroxisome proliferator-activated receptor gamma