General Information of the Compound
| Compound ID |
CP0409539
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| Compound Name |
(E)-3-{3-[3,5-Di-tert-butyl-2-(2,2-difluoro-ethoxy)-phenyl]-1H-indol-5-yl}-but-2-enoic acid
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| Structure |
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| Formula |
C28H33F2NO3
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| Molecular Weight |
469.572
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| Canonical SMILES |
C\C(=C/C(O)=O)c1ccc2[nH]cc(-c3cc(cc(c3OCC(F)F)C(C)(C)C)C(C)(C)C)c2c1
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| InChI |
InChI=1S/C28H33F2NO3/c1-16(10-25(32)33)17-8-9-23-19(11-17)21(14-31-23)20-12-18(27(2,3)4)13-22(28(5,6)7)26(20)34-15-24(29)30/h8-14,24,31H,15H2,1-7H3,(H,32,33)/b16-10+
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| InChIKey |
POAAIJQVWHRDMG-MHWRWJLKSA-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: PT01806, Retinoic acid receptor gamma
Protein ID: PT01930, Retinoic acid receptor RXR-alpha