| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285071
Max Phase: Preclinical
Molecular Formula: C16H10ClN3O4
Molecular Weight: 343.73
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=N\NC(=O)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C16H10ClN3O4/c17-9-2-3-11-10(6-9)14(16(22)18-11)19-20-15(21)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H,20,21)(H,18,19,22)
Standard InChI Key: JTYYFVKWGVDSHG-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase B 2209 Activities
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: 343.73 | Molecular Weight (Monoisotopic): 343.0360 | AlogP: 2.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -1.27 |
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):