sEH-inhibitor-19
Derivative of Canadine Tetrahydroberberine || human EPHX2 IC(50) 1.20 nM
General
Type : Natural, Alkaloid, Isoquinoline, Trifluoro, Urea derivative, Derivative of berberine
Chemical_Nomenclature : 1-[(13aR)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
Canonical SMILES : COC1=C(C=C2[C@H]3CC4=C(CN3CCC2=C1)C=C(C=C4)NC(=O)NCC5=CC=C(C=C5)OC(F)(F)F)OC || C1=C(C=CC(=C1)CNC(=O)NC2=CC3=C(C=C2)CC4N(C3)CCC5=CC(=C(C=C45)OC)OC)OC(F)(F)F
InChI : InChI=1S\/C28H28F3N3O4\/c1-36-25-13-19-9-10-34-16-20-11-21(6-5-18(20)12-24(34)23(19)14-26(25)37-2)33-27(35)32-15-17-3-7-22(8-4-17)38-28(29,30)31\/h3-8,11,13-14,24H,9-10,12,15-16H2,1-2H3,(H2,32,33,35)\/t24-\/m1\/s1 || InChI=1S\/C28H28F3N3O4\/c1-36-25-13-19-9-10-34-16-20-11-21(6-5-18(20)12-24(34)23(19)14-26(25)37-2)33-27(35)32-15-17-3-7-22(8-4-17)38-28(29,30)31\/h3-8,11,13-14,24H,9-10,12,15-16H2,1-2H3,(H2,32,33,35)
InChIKey : QLVMEJODLSQJTN-XMMPIXPASA-N || QLVMEJODLSQJTN-UHFFFAOYSA-N
Other name(s) : sEH inhibitor-19 || orb2945627 || HY-170492 || A1EBK || (R)-14i || LXZ-42
MW : 527.5
Formula : C28H28F3N3O4
CAS_number :
PubChem : 172676998, 176515316
UniChem : QLVMEJODLSQJTN-XMMPIXPASA-N, QLVMEJODLSQJTN-UHFFFAOYSA-N
Target
Families : sEH-inhibitor-19 ligand of proteins in family
Epoxide_hydrolase
Structure :
9JFM
Protein :
human-EPHX2
References (1)
| Title : Redesigning Berberines and Sanguinarines to Target Soluble Epoxide Hydrolase for Enhanced Anti-Inflammatory Efficacy - Liu_2024_J.Med.Chem__ |
| Author(s) : Liu XZ , Du XY , Xie WS , Ding J , Zhu MZ , Feng ZQ , Wang H , Feng Y , Yu MJ , Liu SM , Liu WT , Zhu XH , Liang JH |
| Ref : Journal of Medicinal Chemistry , : , 2024 |
| Abstract : |
| PubMedSearch : Liu_2024_J.Med.Chem__ |
| PubMedID: 39658523 |