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

ID: ALA3752467

Chembl Id: CHEMBL3752467

PubChem CID: 91864546

Max Phase: Preclinical

Molecular Formula: C29H35N3O

Molecular Weight: 441.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1

Standard InChI:  InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)

Standard InChI Key:  LJASCSHXLYLOCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3752467

   N-(1-Benzofuran-2-Ylmethyl)-N'-(1,2,3,4-Tetrahydroacridin-9-Yl)heptane-1,7-Diamine

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: 441.62

Molecular Weight (Monoisotopic): 441.2780

AlogP: 7.01

#Rotatable Bonds: 11

Polar Surface Area: 50.09

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: 9.31

CX LogP: 6.28

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.59

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]

Source

Source(1):

• Scientific Literature