| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA149300
Max Phase: Preclinical
Molecular Formula: C13H19NO2
Molecular Weight: 221.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CCCC2NCCO
Standard InChI: InChI=1S/C13H19NO2/c1-16-11-5-6-12-10(9-11)3-2-4-13(12)14-7-8-15/h5-6,9,13-15H,2-4,7-8H2,1H3
Standard InChI Key: WUEGURCTOLIBIO-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: 221.30 | Molecular Weight (Monoisotopic): 221.1416 | AlogP: 1.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.03 | CX LogP: 1.67 | CX LogD: 0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -0.02 |
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):