Dimethyladamantan-ureido-cyclohexyl-dioxocyclobutenyl-methylbenzenesulfonamide-CpdA1
hsEH IC50 0.1 +/- 0.01; msEH IC50 = 0.1 +/- 0.05 nM
General
Type : Urea derivative, Piperidine, Adamantyl, Sulfur Compound, Sulfonamide, Cyclobutyl
Chemical_Nomenclature : 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
Canonical SMILES : CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)C2=O)NC3CCC(CC3)NC(=O)NC45CC6C[C@@](C4)(C[C@@](C6)(C5)C)C
InChI : InChI=1S\/C30H40N4O5S\/c1-18-4-10-22(11-5-18)40(38,39)34-24-23(25(35)26(24)36)31-20-6-8-21(9-7-20)32-27(37)33-30-14-19-12-28(2,16-30)15-29(3,13-19)17-30\/h4-5,10-11,19-21,31,34H,6-9,12-17H2,1-3H3,(H2,32,33,37)\/t19?,20?,21?,28-,29-,30?\/m1\/s1
InChIKey : PFVLJNUUHKTZNF-YLDUBPNYSA-N
Other name(s) : N-(2-(((1R,4r)-4-(3-((1r,3R,5S,7R)-3,5-Dimethyladamantan-1-yl)ureido)cyclohexyl) amino)-3,4-dioxocyclobut-1-en-1-yl)-4-methylbenzenesulfonamide || Compound A1
MW : 568.7
Formula : C30H40N4O5S
CAS_number :
PubChem : 176900401
UniChem : PFVLJNUUHKTZNF-YLDUBPNYSA-N
Target
Families : Dimethyladamantan-ureido-cyclohexyl-dioxocyclobutenyl-methylbenzenesulfonamide-CpdA1 ligand of proteins in family
Epoxide_hydrolase
Protein :
mouse-hyes
human-EPHX2
References (1)
| Title : Design and Synthesis of Novel sEH Inhibitors for the Treatment of Inflammatory Bowel Disease - Xu_2025_J.Med.Chem_68_14699 |
| Author(s) : Xu H , Cao R , Dong X , Ma R , Morisseau C , Chen Y , Zhuang J , Liu F , Chen L , Zhang M , Wang G , Liu Z , Hammock BD , Chen G |
| Ref : Journal of Medicinal Chemistry , 68 :14699 , 2025 |
| Abstract : |
| PubMedSearch : Xu_2025_J.Med.Chem_68_14699 |
| PubMedID: 40590615 |