| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270248
Max Phase: Preclinical
Molecular Formula: C28H37FN2O3
Molecular Weight: 468.61
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCC1CCN(Cc3ccccc3F)CC1)O2
Standard InChI: InChI=1S/C28H37FN2O3/c1-18-19(2)26-23(20(3)25(18)32)9-13-28(4,34-26)27(33)30-14-10-21-11-15-31(16-12-21)17-22-7-5-6-8-24(22)29/h5-8,21,32H,9-17H2,1-4H3,(H,30,33)
Standard InChI Key: KQDHFACJRWAFSW-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Monoamine oxidase B 8835 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: | 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: 468.61 | Molecular Weight (Monoisotopic): 468.2788 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 8.29 | CX LogP: 5.80 | CX LogD: 4.85 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -0.33 |
References
| 1. Manzoor S, Hoda N.. (2020) A comprehensive review of monoamine oxidase inhibitors as Anti-Alzheimer's disease agents: A review., 206 [PMID:32942081] [10.1016/j.ejmech.2020.112787] |
Source
Source(1):