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ID: ALA3321889
Max Phase: Preclinical
Molecular Formula: C17H26N2O3
Molecular Weight: 306.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(C)N2CCCCC2)ccc1OC(=O)N(C)C
Standard InChI: InChI=1S/C17H26N2O3/c1-13(19-10-6-5-7-11-19)14-8-9-15(16(12-14)21-4)22-17(20)18(2)3/h8-9,12-13H,5-7,10-11H2,1-4H3
Standard InChI Key: RAKXDCWCAZHCBG-UHFFFAOYSA-N
Associated Targets(Human)
Amyloid-beta A4 protein 8510 Activities
Associated Targets(non-human)
Acetylcholinesterase 2577 Activities
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Butyrylcholinesterase 745 Activities
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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: 306.41 | Molecular Weight (Monoisotopic): 306.1943 | AlogP: 3.30 | #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: 8.47 | CX LogP: 2.74 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.88 |
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):