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
Classification
Compound class Synthetic organic
IUPAC Name
4-(5,7,7,10,10-pentamethyl-2-nitro-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
Synonyms
HX-531 | HX531
Database Links
CAS Registry No. 188844-34-0 (source: Scifinder)
ChEMBL Ligand CHEMBL326525
GtoPdb PubChem SID 249565759
PubChem CID 11755040
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Tocris
HX 531
Cat. No. 3912