CHEMBL5854413
General
Type : Quinazoline, Piperazine, Benzoxazol, Pyridine
Chemical_Nomenclature : 2-[4-(2-pyridin-3-yl-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
Canonical SMILES : C1CN(CCN1C2=NC3=CC=CC=C3C(=O)N2)C(=O)C4=CC5=C(C=C4)N=C(O5)C6=CN=CC=C6
InChI : InChI=1S\/C25H20N6O3\/c32-22-18-5-1-2-6-19(18)28-25(29-22)31-12-10-30(11-13-31)24(33)16-7-8-20-21(14-16)34-23(27-20)17-4-3-9-26-15-17\/h1-9,14-15H,10-13H2,(H,28,29,32)
InChIKey : NEEKCMPINYYRAZ-UHFFFAOYSA-N
Other name(s) : SCHEMBL20897854 || Compound 17 || A1IZ6
MW : 452.5
Formula : C25H20N6O3
CAS_number :
PubChem : 138543389
UniChem : NEEKCMPINYYRAZ-UHFFFAOYSA-N
Target
Families : CHEMBL5854413 ligand of proteins in family
Monoglyceridelipase_lysophospholip
Structure :
9I3Y
Protein :
human-MGLL
References (1)
| Title : Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization - Nippa_2025_Nat.Commun__ |
| Author(s) : Nippa DF , Atz K , Stenzhorn Y , Muller AT , Tosstorff A , Benz J , Binch H , Burkler M , Haider A , Heer D , Hochstrasser R , Kramer C , Reutlinger M , Schneider P , Shema T , Topp A , Walter A , Wittwer MB , Wolfard J , Kuhn B , van der Stelt M , Martin RE , Grether U , Schneider G |
| Ref : Nat Commun , : , 2025 |
| Abstract : |
| PubMedSearch : Nippa_2025_Nat.Commun__ |
| PubMedID: 41290653 |
| Gene_locus related to this paper: human-MGLL |