General Information of the Compound
Compound ID
CP0076318
Compound Name
4-(3-Isopropyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
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Structure
Formula
C25H30O3
Molecular Weight
378.512
Canonical SMILES
CC(C)c1cc2c(cc1C(=O)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
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InChI
InChI=1S/C25H30O3/c1-15(2)18-13-20-21(25(5,6)12-11-24(20,3)4)14-19(18)22(26)16-7-9-17(10-8-16)23(27)28/h7-10,13-15H,11-12H2,1-6H3,(H,27,28)
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InChIKey
SWBYVNBRVWWFJT-UHFFFAOYSA-N
Physicochemical Property
logP
6.0882
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
54.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 9886082
SID: 14853466
ChEMBL ID
CHEMBL101666
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
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd > 1000 nM
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
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd > 1000 nM
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
EC50 > 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)  1
1
EC50 = 381 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 113 nM
Protein ID: PT02538, 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
EC50 = 313 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 155 nM
Protein ID: PT02226, 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
EC50 = 357 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 309 nM