Inhibitor Report for: BMS-744891 Clinical Candidate close to CHEMBL1910114 3SWW and similar to CHEMBL1910111 CHEMBL1909991 CHEMBL2441952 General
Type Pyrrolidine , Pyridine Chemical_Nomenclature 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one Canonical SMILES CC1=C(C(=C2C(=N1)CN(C2=O)CCOC)C3=C(C=C(C=C3)Cl)Cl)CN InChI InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-14(12)20)17-15(22-10)9-23(18(17)24)5-6-25-2/h3-4,7H,5-6,8-9,21H2,1-2H3 InChIKey LKKWOSVPEMTNNP-UHFFFAOYSA-N Other name(s) 1WH ; 3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyethyl)-2-Methyl-6,7-Dihydro-5h-Pyrrolo[3,4-B]pyridin-5-One ; SCHEMBL2702958 ; (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide
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Target
Families | BMS-744891 ligand of proteins in family: DPP4N_Peptidase_S9 Stucture | 1 structure : 4LKO : Crystal structure of human DPP-IV in complex with BMS-744891 Protein | human-DPP4
References:
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BMS-744891
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.
