| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA147530
Max Phase: Preclinical
Molecular Formula: C14H21NO2
Molecular Weight: 235.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNC1CCCc2cc(OC)ccc21
Standard InChI: InChI=1S/C14H21NO2/c1-16-9-8-15-14-5-3-4-11-10-12(17-2)6-7-13(11)14/h6-7,10,14-15H,3-5,8-9H2,1-2H3
Standard InChI Key: IISRZFUTUUXXRG-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase 94 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 235.33 | Molecular Weight (Monoisotopic): 235.1572 | AlogP: 2.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.49 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: 2.32 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.40 |
References
| 1. McFarland JW, Gans DJ.. (1986) On the significance of clusters in the graphical display of structure-activity data., 29 (4): [PMID:3959029] [10.1021/jm00154a014] |
Source
Source(1):