| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3321887
Max Phase: Preclinical
Molecular Formula: C15H22N2O3
Molecular Weight: 278.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2CCCC2)ccc1OC(=O)N(C)C
Standard InChI: InChI=1S/C15H22N2O3/c1-16(2)15(18)20-13-7-6-12(10-14(13)19-3)11-17-8-4-5-9-17/h6-7,10H,4-5,8-9,11H2,1-3H3
Standard InChI Key: MWJIAHNJNJSKPU-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 278.35 | Molecular Weight (Monoisotopic): 278.1630 | AlogP: 2.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 1.88 | CX LogD: 0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | 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):