General Information of the Compound
| Compound ID |
CP0865283
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| Compound Name |
3-(5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)propanoic acid
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| Structure |
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| Formula |
C21H23N3O2S
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| Molecular Weight |
381.501
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| Canonical SMILES |
CC(C)(C)c1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1
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| InChI |
InChI=1S/C21H23N3O2S/c1-21(2,3)16-11-9-15(10-12-16)19-22-23-20(27-14-13-18(25)26)24(19)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26)
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| InChIKey |
PPQUYPDQNLCGNW-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: PT01930, Retinoic acid receptor RXR-alpha
Protein ID: PT01474, Retinoic acid receptor RXR-beta
Protein ID: PT02769, Retinoic acid receptor RXR-gamma