CHEMBL466338
IC50 AChE 0.468 (6.330 +/- 0.114) BChE 0.0057 (8.247 +/- 0.040) microM
General
Type : Quinazoline, Multitarget, Antioxidant, Sulfur Compound, Alkyl linked bis-ligand, Dithiolane, Derivative of Amiridine, Organochlorine
Chemical_Nomenclature : N-[8-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octyl]-5-(dithiolan-3-yl)pentanamide
Canonical SMILES : C1CC2=NC3=C(C=CC(=C3)Cl)C(=NCCCCCCCCNC(=O)CCCCC4CCSS4)N2C1
InChI : InChI=1S\/C27H39ClN4OS2\/c28-21-13-14-23-24(20-21)31-25-11-9-18-32(25)27(23)30-17-8-4-2-1-3-7-16-29-26(33)12-6-5-10-22-15-19-34-35-22\/h13-14,20,22H,1-12,15-19H2,(H,29,33)
InChIKey : FXVZHGQXWALIBO-UHFFFAOYSA-N
Other name(s) : BDBM50261344 || Compound 6f || N-(3-{[6-Chloro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-ylidene]amino}octyl)-5-(1,2-dithiolan-3-yl)-pentanamide
MW : 535.2
Formula : C27H39ClN4OS2
CAS_number :
PubChem : 44577188
UniChem : FXVZHGQXWALIBO-UHFFFAOYSA-N
Target
Families : CHEMBL466338 ligand of proteins in family
BCHE
ACHE
Protein :
human-BCHE
human-ACHE
References (1)
| Title : Design, synthesis and pharmacological evaluation of hybrid molecules out of quinazolinimines and lipoic acid lead to highly potent and selective butyrylcholinesterase inhibitors with antioxidant properties - Decker_2008_Bioorg.Med.Chem_16_4252 |
| Author(s) : Decker M , Kraus B , Heilmann J |
| Ref : Bioorganic & Medicinal Chemistry , 16 :4252 , 2008 |
| Abstract : |
| PubMedSearch : Decker_2008_Bioorg.Med.Chem_16_4252 |
| PubMedID: 18343673 |