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ID: ALA5268704
Max Phase: Preclinical
Molecular Formula: C25H32N2O3
Molecular Weight: 408.54
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(C=O)cn2CCCCCCCN(C)Cc1ccc(O)cc1
Standard InChI: InChI=1S/C25H32N2O3/c1-26(17-20-8-10-22(29)11-9-20)14-6-4-3-5-7-15-27-18-21(19-28)24-16-23(30-2)12-13-25(24)27/h8-13,16,18-19,29H,3-7,14-15,17H2,1-2H3
Standard InChI Key: QKXAMYHLNVXQGM-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
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Associated Targets(non-human)
ache Acetylcholinesterase (12221 Activities)
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BCHE Cholinesterase (8742 Activities)
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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 |
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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: 408.54 | Molecular Weight (Monoisotopic): 408.2413 | AlogP: 5.25 | #Rotatable Bonds: 12 |
| Polar Surface Area: 54.70 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 9.06 | CX LogP: 4.61 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -0.88 |
References
| 1. Liu P, Cheng M, Guo J, Cao D, Luo J, Wan Y, Fang Y, Jin Y, Xie SS, Liu J.. (2023) Dual functional antioxidant and butyrylcholinesterase inhibitors for the treatment of Alzheimer's disease: Design, synthesis and evaluation of novel melatonin-alkylbenzylamine hybrids., 78 [PMID:36580744] [10.1016/j.bmc.2022.117146] |
Source
Source(1):