| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3321890
Max Phase: Preclinical
Molecular Formula: C16H24N2O4
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(C)N2CCOCC2)ccc1OC(=O)N(C)C
Standard InChI: InChI=1S/C16H24N2O4/c1-12(18-7-9-21-10-8-18)13-5-6-14(15(11-13)20-4)22-16(19)17(2)3/h5-6,11-12H,7-10H2,1-4H3
Standard InChI Key: GQLRLNHIQDEUHG-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 2577 Activities
Butyrylcholinesterase 745 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: 308.38 | Molecular Weight (Monoisotopic): 308.1736 | AlogP: 2.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.29 | CX LogP: 1.68 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.07 |
References
| 1. Li Y, Peng P, Tang L, Hu Y, Hu Y, Sheng R.. (2014) Design, synthesis and evaluation of rivastigmine and curcumin hybrids as site-activated multitarget-directed ligands for Alzheimer's disease therapy., 22 (17): [PMID:25082512] [10.1016/j.bmc.2014.07.009] |
Source
Source(1):