General Information of the Compound
Compound ID
CP0403927
Compound Name
(2E,4E,6Z)-7-(2-Butoxy-3-isopropyl-5-pentafluoroethyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid
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Structure
Formula
C24H29F5O3
Molecular Weight
460.483
Canonical SMILES
CCCCOc1c(cc(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(F)(F)C(F)(F)F)C(C)C
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InChI
InChI=1S/C24H29F5O3/c1-6-7-11-32-22-19(15(2)3)13-18(23(25,26)24(27,28)29)14-20(22)17(5)10-8-9-16(4)12-21(30)31/h8-10,12-15H,6-7,11H2,1-5H3,(H,30,31)/b9-8+,16-12+,17-10-
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InChIKey
UXAOHICPAFHSTJ-HYFQCHPWSA-N
Physicochemical Property
logP
7.6334
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
32

"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).

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PubChem ID
CID: 9847065
SID: 14809084
ChEMBL ID
CHEMBL424269
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01475, Retinoic acid receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
Ki = 2750 nM
   TI
   LI
   LO
   TS
Protein ID: PT01452, Retinoic acid receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
Ki = 2270 nM
   TI
   LI
   LO
   TS
Protein ID: PT01806, Retinoic acid receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01930, Retinoic acid receptor RXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
2
Ki = 21.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT01474, Retinoic acid receptor RXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
Ki = 8.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT02769, Retinoic acid receptor RXR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
Ki = 45.7 nM
   TI
   LI
   LO
   TS