compound 6N [PMID: 31419141]   Click here for help

GtoPdb Ligand ID: 10483

Compound class: Synthetic organic
Comment: Compound 6N is reported as a low nanomolar potency agonist of the nuclear hormone receptor, liver receptor homolog-1 (LRH-1; NR5A2) [1]. It does not exhibit agonist activity at the related receptor, steroidogenic factor 1 (SF-1; NR5A1). LRH-1 has no known endogenous ligand.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 80.57
Molecular weight 464.25
XLogP 7.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCCC1=C(c2ccccc2)C2(C(C1)C(CC2)NS(=O)(=O)N)C(=C)c1ccccc1
Isomeric SMILES CCCCCCC1=C(c2ccccc2)[C@]2(C(C1)[C@H](CC2)NS(=O)(=O)N)C(=C)c1ccccc1
InChI InChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25?,26-,28-/m0/s1
InChI Key COQCBADNBTZWQG-KKGVWULHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Endo 5-Hexyl-4-phenyl-3a-(1-phenylvinyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl sulfamide
Database Links Click here for help
GtoPdb PubChem SID 385612242
Search Google for chemical match using the InChIKey COQCBADNBTZWQG-KKGVWULHSA-N
Search Google for chemicals with the same backbone COQCBADNBTZWQG
Search UniChem for chemical match using the InChIKey COQCBADNBTZWQG-KKGVWULHSA-N
Search UniChem for chemicals with the same backbone COQCBADNBTZWQG