ID: ALA4173258

Max Phase: Preclinical

Molecular Formula: C22H31N3O

Molecular Weight: 353.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C

Standard InChI:  InChI=1S/C22H31N3O/c1-4-11-23(2)18-20-16-19-17-21(9-10-22(19)24(20)3)26-15-8-14-25-12-6-5-7-13-25/h1,9-10,16-17H,5-8,11-15,18H2,2-3H3

Standard InChI Key:  NQDGCGNKNJWZHP-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

Properties

Molecular Weight: 353.51

Molecular Weight (Monoisotopic): 353.2467

AlogP: 3.50

#Rotatable Bonds: 8

Polar Surface Area: 20.64

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.22

CX LogP: 3.16

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.33

References

1. Bautista-Aguilera ÓM, Budni J, Mina F, Medeiros EB, Deuther-Conrad W, Entrena JM, Moraleda I, Iriepa I, López-Muñoz F, Marco-Contelles J..  (2018)  Contilisant, a Tetratarget Small Molecule for Alzheimer's Disease Therapy Combining Cholinesterase, Monoamine Oxidase Inhibition, and H3R Antagonism with S1R Agonism Profile.,  61  (15): [PMID:29969030] [10.1021/acs.jmedchem.8b00848]

2. Łażewska D, Olejarz-Maciej A, Kaleta M, Bajda M, Siwek A, Karcz T, Doroz-Płonka A, Cichoń U, Kuder K, Kieć-Kononowicz K..  (2018)  4-tert-Pentylphenoxyalkyl derivatives - Histamine H₃ receptor ligands and monoamine oxidase B inhibitors.,  28  (23-24): [PMID:30404719] [10.1016/j.bmcl.2018.10.048]

3. Rodríguez-Soacha DA, Scheiner M, Decker M..  (2019)  Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands.,  180  [PMID:31401465] [10.1016/j.ejmech.2019.07.040]

4. Mishra P, Kumar A, Panda G..  (2019)  Anti-cholinesterase hybrids as multi-target-directed ligands against Alzheimer's disease (1998-2018).,  27  (6): [PMID:30744931] [10.1016/j.bmc.2019.01.025]

Source

Source(1):

• Scientific Literature