| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272435
Max Phase: Preclinical
Molecular Formula: C18H22N2O4
Molecular Weight: 330.38
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)cc(C(=O)NCCN3CCCCC3)oc2c1
Standard InChI: InChI=1S/C18H22N2O4/c1-23-13-5-6-14-15(21)12-17(24-16(14)11-13)18(22)19-7-10-20-8-3-2-4-9-20/h5-6,11-12H,2-4,7-10H2,1H3,(H,19,22)
Standard InChI Key: MUZBUQZTAYXBFD-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 330.38 | Molecular Weight (Monoisotopic): 330.1580 | AlogP: 2.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.78 | 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: 7.53 | CX LogP: 1.43 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -1.05 |
References
| 1. Madhav H, Jameel E, Rehan M, Hoda N.. (2022) Recent advancements in chromone as a privileged scaffold towards the development of small molecules for neurodegenerative therapeutics., 13 (3.0): [PMID:35434628] [10.1039/d1md00394a] |
Source
Source(1):