CHEMBL3145341
Cathepsin A inhibitor with PDB structure (4AZ0 crystal structure of cathepsin a, complexed with 8a). Investigations indicated a pathophysiological role of CatA in cardiac hypertrophy and progression of a candidate into phase I clinical trials
General
Type : Carboxamide,Pyrazole,Propionate
Chemical_Nomenclature : (3S)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
Canonical SMILES : CC1=CC=CC=C1C(CC(=O)O)NC(=O)C2=CC(=O)N(N2)C3=CC=CC=C3F
InChI : InChI=1S\/C20H18FN3O4\/c1-12-6-2-3-7-13(12)15(11-19(26)27)22-20(28)16-10-18(25)24(23-16)17-9-5-4-8-14(17)21\/h2-10,15,23H,11H2,1H3,(H,22,28)(H,26,27)\/t15-\/m0\/s1
InChIKey : DGGLFHJMXJUSDG-HNNXBMFYSA-N
Other name(s) : (S)-3-{[1-(2-Fluoro-Phenyl)-5-Hydroxy-1h-Pyrazole-3-Carbonyl]-Amino}-3-O-Tolyl-Propionic Acid,GTPL7891,compound 8a [PMID: 22861813],SCHEMBL2317615,CHEMBL2171403,IEDAIKJCQCZLIQ-HNNXBMFYSA-N
MW : 383.37
Formula : C20H18FN3O4
CAS_number :
PubChem : 60182322
UniChem : DGGLFHJMXJUSDG-HNNXBMFYSA-N
IUPHAR : 7891
Wikipedia :
Target
Families : CHEMBL3145341 ligand of proteins in family: Carboxypeptidase_S10
Stucture : 4AZ0 Crystal structure of human cathepsin A, complexed with 8a
Protein : human-CTSA
References (1)
| Title : Novel beta-amino acid derivatives as inhibitors of cathepsin A. - Ruf_2012_J.Med.Chem_55_7636 |
| Author(s) : Ruf S , Buning C , Schreuder H , Horstick G , Linz W , Olpp T , Pernerstorfer J , Hiss K , Kroll K , Kannt A , Kohlmann M , Linz D , Hubschle T , Rutten H , Wirth K , Schmidt T , Sadowski T |
| Ref : Journal of Medicinal Chemistry , 55 :7636 , 2012 |
| Abstract : Ruf_2012_J.Med.Chem_55_7636 |
| ESTHER : Ruf_2012_J.Med.Chem_55_7636 |
| PubMedSearch : Ruf_2012_J.Med.Chem_55_7636 |
| PubMedID: 22861813 |
| Gene_locus related to this paper: human-CTSA |