General Information of the Compound
| Compound ID |
CP0399610
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| Compound Name |
(E)-3-[3-(3,5-Diisopropyl-2-methoxy-phenyl)-benzo[b]thiophen-5-yl]-but-2-enoic acid
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| Structure |
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| Formula |
C25H28O3S
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| Molecular Weight |
408.563
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| Canonical SMILES |
COc1c(cc(cc1-c1csc2ccc(cc12)C(\C)=C\C(O)=O)C(C)C)C(C)C
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| InChI |
InChI=1S/C25H28O3S/c1-14(2)18-11-19(15(3)4)25(28-6)21(12-18)22-13-29-23-8-7-17(10-20(22)23)16(5)9-24(26)27/h7-15H,1-6H3,(H,26,27)/b16-9+
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| InChIKey |
PYCVGUGNBZAPOL-CXUHLZMHSA-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