AC55649   Click here for help

GtoPdb Ligand ID: 4055

Synonyms: AC 55649 | AC-55649
Compound class: Synthetic organic
Comment: AC55649 is a retinoic acid receptor (RAR) agonist with 100-fold selectivity for the RARβ2 isoform (pEC50 6.9, compared to 5.7 for RARβ1 and 5.6 for RARα) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 37.3
Molecular weight 310.19
XLogP 7.89
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)O
Isomeric SMILES CCCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI InChI=1S/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)
InChI Key HXBKPYIEQLLNBK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-octylphenyl)benzoic acid
Synonyms Click here for help
AC 55649 | AC-55649
Database Links Click here for help
CAS Registry No. 59662-49-6 (source: Scifinder)
ChEMBL Ligand CHEMBL425027
GtoPdb PubChem SID 178100879
PubChem CID 1714884
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AC 55649
Cat. No. 2436