| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268461
Max Phase: Preclinical
Molecular Formula: C21H30N3O2
Molecular Weight: 356.49
Associated Items:
Representations
Canonical SMILES: C#CCN(C)Cc1ccc(C(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1
Standard InChI: InChI=1S/C21H30N3O2/c1-7-12-23(6)15-16-8-10-17(11-9-16)19(25)22-18-13-20(2,3)24(26)21(4,5)14-18/h1,8-11,18H,12-15H2,2-6H3,(H,22,25)
Standard InChI Key: RHCLZPMHIJGROI-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase B 8835 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: 356.49 | Molecular Weight (Monoisotopic): 356.2338 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.69 | CX LogP: 1.96 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -0.90 |
References
| 1. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK.. (2018) Privileged scaffolds as MAO inhibitors: Retrospect and prospects., 145 [PMID:29335210] [10.1016/j.ejmech.2018.01.003] |
Source
Source(1):