Molecule ID: 9549196

IUPAC Name: N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine

Description: The molecule is a secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an apoptosis inhibitor. It derives from a tacrine.

SMILES: c1ccc2c(=NCCCCCCCN=c3c4c([nH]c5ccccc35)CCCC4)c3c([nH]c2c1)CCCC3

SELFIES: [C][=C][C][=C][C][=Branch2][Ring1][S][=N][C][C][C][C][C][C][C][N][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=C][Branch1][#Branch2][NH1][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P][C][C][C][C][Ring1][=Branch2]

InChI: InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)

Molecular Properties:
- Polar Surface Area: 49.8 Ų
- LogP: 8.5