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
MW : 407.29
Formula : C19H20Cl2N4O2
CAS_number :
PubChem : 15950755
UniChem : PECDPZCIECMGCM-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : CHEMBL2441952 ligand of proteins in family: DPP4N_Peptidase_S9
Stucture : 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 (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 |