ID: ALA4225157

Max Phase: Preclinical

Molecular Formula: C26H30N6

Molecular Weight: 426.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCNc1nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)cc1C#N

Standard InChI:  InChI=1S/C26H30N6/c1-2-13-29-25-23(18-27)17-24(19-28)26(31-25)30-14-7-6-8-21-11-15-32(16-12-21)20-22-9-4-3-5-10-22/h1,3-5,9-10,17,21H,6-8,11-16,20H2,(H2,29,30,31)

Standard InChI Key:  JMDBKECFYDECCX-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: 426.57

Molecular Weight (Monoisotopic): 426.2532

AlogP: 4.36

#Rotatable Bonds: 10

Polar Surface Area: 87.77

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.32

CX LogP: 4.30

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.12

References

1. Sparling BA, DiMauro EF..  (2017)  Progress in the discovery of small molecule modulators of the Cys-loop superfamily receptors.,  27  (15): [PMID:28606760] [10.1016/j.bmcl.2017.04.073]

2. Li Q, He S, Chen Y, Feng F, Qu W, Sun H..  (2018)  Donepezil-based multi-functional cholinesterase inhibitors for treatment of Alzheimer's disease.,  158  [PMID:30243151] [10.1016/j.ejmech.2018.09.031]

3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of IQOG CSIS (Spain) compounds,  [10.6019/CHEMBL4513135]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data