| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266605
Max Phase: Preclinical
Molecular Formula: C20H21N3O4
Molecular Weight: 367.41
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(C)=N/NC(=O)C2CC(c3ccccc3)=NO2)cc1OC
Standard InChI: InChI=1S/C20H21N3O4/c1-13(15-9-10-17(25-2)18(11-15)26-3)21-22-20(24)19-12-16(23-27-19)14-7-5-4-6-8-14/h4-11,19H,12H2,1-3H3,(H,22,24)/b21-13+
Standard InChI Key: PUOZAFLNKRLMSJ-FYJGNVAPSA-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: 367.41 | Molecular Weight (Monoisotopic): 367.1532 | AlogP: 2.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.44 | CX Basic pKa: 2.64 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.22 |
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):