CHEMBL2171392
Cathepsin A inhibitor with PDB structure (4AZ3 crystal structure of cathepsin a, complexed with 15a). Investigations indicated a pathophysiological role of CatA in cardiac hypertrophy and progression of a candidate into phase I clinical trials
General
Type : Carboxamide,Pyrazole
Chemical_Nomenclature : (3S)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
Canonical SMILES : CC1=CC=CC=C1C(CC(=O)O)NC(=O)C2=NN(C(=C2)OCC(C(C)(C)C)O)C3=CC=CC=C3F
InChI : InChI=1S\/C26H30FN3O5\/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27\/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)\/t19-,22-\/m0\/s1
InChIKey : PUJVTKSRQZHCAT-UGKGYDQZSA-N
Other name(s) : SCHEMBL2318532,S35,BDBM50396562,(3s)-3-({[1-(2-Fluorophenyl)-5-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-1h-Pyrazol-3-Yl]carbonyl}amino)-3-(2-Methylphenyl)propanoic Acid
MW : 483.53
Formula : C26H30FN3O5
CAS_number :
PubChem : 60182323
UniChem : PUJVTKSRQZHCAT-UGKGYDQZSA-N
IUPHAR :
Wikipedia :
Target
Families : CHEMBL2171392 ligand of proteins in family: Carboxypeptidase_S10
Stucture : 4AZ3 Crystal structure of cathepsin a, complexed with 15a
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 |