N1,N7-bis(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine dihydrochloride

ID: ALA3752685

Chembl Id: CHEMBL3752685

Cas Number: 224445-12-9

PubChem CID: 9959612

Max Phase: Preclinical

Molecular Formula: C33H42Cl2N4

Molecular Weight: 492.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3

Standard InChI:  InChI=1S/C33H40N4.2ClH/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);2*1H

Standard InChI Key:  RHKXINFBJWDTSK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 492.71

Molecular Weight (Monoisotopic): 492.3253

AlogP: 8.02

#Rotatable Bonds: 10

Polar Surface Area: 49.84

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.20

CX LogP: 7.60

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.42

References

1. Zha X, Lamba D, Zhang L, Lou Y, Xu C, Kang D, Chen L, Xu Y, Zhang L, De Simone A, Samez S, Pesaresi A, Stojan J, Lopez MG, Egea J, Andrisano V, Bartolini M..  (2016)  Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.,  59  (1): [PMID:26632651] [10.1021/acs.jmedchem.5b01119]

2. Lopes JPB, Silva L, Lüdtke DS..  (2021)  An overview on the synthesis of carbohydrate-based molecules with biological activity related to neurodegenerative diseases.,  12  (12.0): [PMID:35028560] [10.1039/D1MD00217A]

Source

Source(1):

• Scientific Literature