| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1766150
Max Phase: Preclinical
Molecular Formula: C18H23N5O
Molecular Weight: 325.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(c2nccc(NCCc3ccccc3)n2)CC1
Standard InChI: InChI=1S/C18H23N5O/c1-15(24)22-11-13-23(14-12-22)18-20-10-8-17(21-18)19-9-7-16-5-3-2-4-6-16/h2-6,8,10H,7,9,11-14H2,1H3,(H,19,20,21)
Standard InChI Key: SHYYTTZAHBJKBE-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Associated Targets(non-human)
Butyrylcholinesterase 805 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 325.42 | Molecular Weight (Monoisotopic): 325.1903 | AlogP: 1.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.01 | CX LogP: 1.99 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -1.54 |
References
| 1. Mohamed T, Zhao X, Habib LK, Yang J, Rao PP.. (2011) Design, synthesis and structure-activity relationship (SAR) studies of 2,4-disubstituted pyrimidine derivatives: dual activity as cholinesterase and Aβ-aggregation inhibitors., 19 (7): [PMID:21429752] [10.1016/j.bmc.2011.02.030] |
Source
Source(1):