Aminoalkyl-tetrahydropyrimido-azocine-7c

human BChE Ki of 7.8 nM

General

Type : Pyrimidine

Chemical_Nomenclature : methyl (6E)-4-[3-(diethylamino)propylamino]-2-phenyl-8-propan-2-yl-9,10-dihydro-5H-pyrimido[4,5-d]azocine-6-carboxylate

Canonical SMILES : CCN(CC)CCCNC1=NC(=NC2=C1CC(=CN(CC2)C(C)C)C(=O)OC)C3=CC=CC=C3

InChI : InChI=1S\/C27H39N5O2\/c1-6-31(7-2)16-11-15-28-26-23-18-22(27(33)34-5)19-32(20(3)4)17-14-24(23)29-25(30-26)21-12-9-8-10-13-21\/h8-10,12-13,19-20H,6-7,11,14-18H2,1-5H3,(H,28,29,30)\/b22-19+

InChIKey : UNBZCEWKTVYZBB-ZBJSNUHESA-N

Other name(s) :


MW : 465.6

Formula : C27H39N5O2

CAS_number :

PubChem : 142762840

UniChem : UNBZCEWKTVYZBB-ZBJSNUHESA-N

IUPHAR :

Wikipedia :

Target

Families : Aminoalkyl-tetrahydropyrimido-azocine-7c ligand of proteins in family: BCHE

Stucture :

Protein : human-BCHE

References (1)

Title : In-vitro and in-silico studies of annelated 1,4,7,8-tetrahydroazocine ester derivatives as nanomolar selective inhibitors of human butyrylcholinesterase - de Candia_2023_Chem.Biol.Interact_14ChEPon_110741
Author(s) : de Candia M , Titov AA , Viayna A , Kulikova LN , Purgatorio R , Piergiovanni B , Niso M , Catto M , Voskressensky LG , Luque FJ , Altomare CD
Ref : Chemico-Biological Interactions , :110741 , 2023
Abstract : de Candia_2023_Chem.Biol.Interact_14ChEPon_110741
ESTHER : de Candia_2023_Chem.Biol.Interact_14ChEPon_110741
PubMedSearch : de Candia_2023_Chem.Biol.Interact_14ChEPon_110741
PubMedID: 37839515