Inhibitor Report for: CHEMBL2441952 similar to CHEMBL1910111 CHEMBL1909991 CHEMBL1910114 General
Type Pyrrolidine , Pyridine Chemical_Nomenclature 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide Canonical SMILES CC1=C(C(=C2C(=N1)CN(C2=O)CC(=O)N(C)C)C3=C(C=C(C=C3)Cl)Cl)CN InChI InChI=1S/C19H20Cl2N4O2/c1-10-13(7-22)17(12-5-4-11(20)6-14(12)21)18-15(23-10)8-25(19(18)27)9-16(26)24(2)3/h4-6H,7-9,22H2,1-3H3 InChIKey PECDPZCIECMGCM-UHFFFAOYSA-N Other name(s) 1MD ; 2-[3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl-5-Oxo-5,7-Dihydro-6h-Pyrrolo[3,4-B]pyridin-6-Yl]-N,N-Dimethylacetamide ; SCHEMBL2703591
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Target
Families | CHEMBL2441952 ligand of proteins in family: DPP4N_Peptidase_S9 Stucture | 1 structure : 4JH0 : Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide Protein | human-DPP4
References:
Title: Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]py ridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778)Devasthale P , Wang Y , Wang W , Fevig J , Feng J , Wang A , Harrity T , Egan D , Morgan N and Hamann LG <11 more author(s)> Devasthale P , Wang Y , Wang W , Fevig J , Feng J , Wang A , Harrity T , Egan D , Morgan N , Cap M , Fura A , Klei HE , Kish K , Weigelt C , Sun L , Levesque P , Moulin F , Li YX , Zahler R , Kirby MS , Hamann LG (- 11) Ref: Journal of Medicinal Chemistry, 56 :7343, 2013 : PubMed Abstract ESTHER: Devasthale_2013_J.Med.Chem_56_7343 PubMedSearch: Devasthale 2013 J.Med.Chem 56 7343 PubMedID: 23964740 Gene_locus related to this paper: human-DPP4 Inhibitor(s) related to this paper: BMS-744891 ,
CHEMBL2441952 Abstract
Optimization of a 5-oxopyrrolopyridine series based upon structure-activity relationships (SARs) developed from our previous efforts on a number of related bicyclic series yielded compound 2s (BMS-767778) with an overall activity, selectivity, efficacy, PK, and developability profile suitable for progression into the clinic. SAR in the series and characterization of 2s are described.
