HX 531   

GtoPdb Ligand ID: 8079

Synonyms: HX-531 | HX531
Compound class: Synthetic organic
Comment: HX 531 is an antagonist of retinoid X receptors [1-2]. Antagonism is generally assessed as the ability of HX 531 to inhibit agonist-induced transactivation of the retinoid X receptors.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 96.04
Molecular weight 483.22
XLogP 7.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1ccc(cc1)C1=Nc2cc(ccc2N(c2c1cc1c(c2)C(C)(C)CCC1(C)C)C)[N+](=O)[O-]
Isomeric SMILES OC(=O)c1ccc(cc1)C1=Nc2cc(ccc2N(c2c1cc1c(c2)C(C)(C)CCC1(C)C)C)[N+](=O)[O-]
InChI InChI=1S/C29H29N3O4/c1-28(2)12-13-29(3,4)22-16-25-20(15-21(22)28)26(17-6-8-18(9-7-17)27(33)34)30-23-14-19(32(35)36)10-11-24(23)31(25)5/h6-11,14-16H,12-13H2,1-5H3,(H,33,34)
InChI Key SXKPGYKPQPYJER-UHFFFAOYSA-N
References
1. Ebisawa M, Umemiya H, Ohta K, Fukasawa H, Kawachi E, Christoffel G, Gronemeyer H, Tsuji M, Hashimoto Y, Shudo K et al.. (1999)
Retinoid X receptor-antagonistic diazepinylbenzoic acids.
Chem. Pharm. Bull., 47 (12): 1778-86. [PMID:10748721]
2. Sakaki J, Konishi K, Kishida M, Gunji H, Kanazawa T, Uchiyama H, Fukaya H, Mitani H, Kimura M. (2007)
Synthesis and structure-activity relationship of RXR antagonists based on the diazepinylbenzoic acid structure.
Bioorg. Med. Chem. Lett., 17 (17): 4808-11. [PMID:17651969]