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
MW : 380.26
Formula : C18H19Cl2N3O2
CAS_number :
PubChem : 15950463
UniChem : LKKWOSVPEMTNNP-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : BMS-744891 ligand of proteins in family: DPP4N_Peptidase_S9
Stucture : 4LKO Crystal structure of human DPP-IV in complex with BMS-744891
Protein : human-DPP4
References (1)
| 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_2013_J.Med.Chem_56_7343 |
| 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 |
| Ref : Journal of Medicinal Chemistry , 56 :7343 , 2013 |
| Abstract : Devasthale_2013_J.Med.Chem_56_7343 |
| 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 |