PA452

Ligand id: 8905

Name: PA452

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 75.55
Molecular weight 439.28
XLogP 7.85
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
Synonyms
compound 6b [PMID: 12139443] | compound 9 [PMID: 24900278] | PA 452 | PA-452
Database Links
BindingDB Ligand 50382930
CAS Registry No. 457657-34-0
ChEMBL Ligand CHEMBL115097
PubChem CID 9803242
Search Google for chemical match using the InChIKey JJUUTJCZMGZJDZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JJUUTJCZMGZJDZ
Search UniChem for chemical match using the InChIKey JJUUTJCZMGZJDZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JJUUTJCZMGZJDZ
Comments
PA452 is a retinoid X receptor (RXR) antagonist [1-2]. The compound causes the dissociation of RXR tetramers.