CHEMBL233360
General
Type : Trifluoro,Triazol
Chemical_Nomenclature : (1S,2R,5S)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
Canonical SMILES : C1CC(C(CC1N2CCN3C(=NN=C3C(F)(F)F)C2)N)C4=CC(=C(C=C4F)F)F
InChI : InChI=1S\/C18H19F6N5\/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24\/h6-7,9-10,15H,1-5,8,25H2\/t9-,10+,15-\/m0\/s1
InChIKey : CNKRZILQBKJWDS-WMFXKJRFSA-N
Other name(s) : CHEBI:39959,SCHEMBL3904882,BDBM50212927,CHEMBL233360 (15),DB07072,417
MW : 419.37
Formula : C18H19F6N5
CAS_number :
PubChem : 11538992
UniChem : CNKRZILQBKJWDS-WMFXKJRFSA-N
IUPHAR :
Wikipedia :
Target
Families : CHEMBL233360 ligand of proteins in family: DPP4N_Peptidase_S9
Stucture : 2P8S Human dipeptidyl peptidase IV\/CD26 in complex with a cyclohexalamine inhibitor
Protein : human-DPP4
References (1)
| Title : Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin - Biftu_2007_Bioorg.Med.Chem.Lett_17_3384 |
| Author(s) : Biftu T , Scapin G , Singh S , Feng D , Becker JW , Eiermann G , He H , Lyons K , Patel S , Petrov A , Sinha-Roy R , Zhang B , Wu J , Zhang X , Doss GA , Thornberry NA , Weber AE |
| Ref : Bioorganic & Medicinal Chemistry Lett , 17 :3384 , 2007 |
| Abstract : Biftu_2007_Bioorg.Med.Chem.Lett_17_3384 |
| ESTHER : Biftu_2007_Bioorg.Med.Chem.Lett_17_3384 |
| PubMedSearch : Biftu_2007_Bioorg.Med.Chem.Lett_17_3384 |
| PubMedID: 17433672 |
| Gene_locus related to this paper: human-DPP4 |