| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3321874
Max Phase: Preclinical
Molecular Formula: C16H24N2O3
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(C)N2CCCC2)ccc1OC(=O)N(C)C
Standard InChI: InChI=1S/C16H24N2O3/c1-12(18-9-5-6-10-18)13-7-8-14(15(11-13)20-4)21-16(19)17(2)3/h7-8,11-12H,5-6,9-10H2,1-4H3
Standard InChI Key: ZAKCDAWJOGMECL-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: 292.38 | Molecular Weight (Monoisotopic): 292.1787 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.01 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 2.30 | CX LogD: 1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.91 |
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):