LK864
polar spirocyclic orally bioavailable urea epoxide-hydrolase inhibitor
General
Type : Azaspiro, Sulfur Compound, Sulfonyl, Urea derivative, Trifluoro
Chemical_Nomenclature : N-[9-(Isopropylsulfonyl)-1-oxa-9-azaspiro[5.5]undec-4-yl]-N'-[4-(trifluoro-methoxy)benzyl]urea || 1-[(4S)-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
Canonical SMILES : CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCC3=CC=C(C=C3)OC(F)(F)F
InChI : InChI=1S\/C21H30F3N3O5S\/c1-15(2)33(29,30)27-10-8-20(9-11-27)13-17(7-12-31-20)26-19(28)25-14-16-3-5-18(6-4-16)32-21(22,23)24\/h3-6,15,17H,7-14H2,1-2H3,(H2,25,26,28)\/t17-\/m0\/s1
InChIKey : BZTKUYQNORQBRG-KRWDZBQOSA-N
Other name(s) : (+)-22 || E3N
MW : 493.5
Formula : C21H30F3N3O5S
CAS_number :
PubChem : 137349226
UniChem : BZTKUYQNORQBRG-KRWDZBQOSA-N
Target
Families : LK864 ligand of proteins in family
Epoxide_hydrolase
Structure :
6FR2
Protein :
human-EPHX2
References (1)
| Title : Discovery of polar spirocyclic orally bioavailable urea inhibitors of soluble epoxide hydrolase - Lukin_2018_Bioorg.Chem_80_655 |
| Author(s) : Lukin A , Kramer J , Hartmann M , Weizel L , Hernandez-Olmos V , Falahati K , Burghardt I , Kalinchenkova N , Bagnyukova D , Zhurilo N , Rautio J , Forsberg M , Ihalainen J , Auriola S , Leppanen J , Konstantinov I , Pogoryelov D , Proschak E , Dar'in D , Krasavin M |
| Ref : Bioorg Chem , 80 :655 , 2018 |
| Abstract : |
| PubMedSearch : Lukin_2018_Bioorg.Chem_80_655 |
| PubMedID: 30059891 |
| Gene_locus related to this paper: human-EPHX2 |