| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA358662
Max Phase: Preclinical
Molecular Formula: C18H21NO
Molecular Weight: 267.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1CCCC2NCc1ccccc1
Standard InChI: InChI=1S/C18H21NO/c1-20-18-12-6-9-15-16(18)10-5-11-17(15)19-13-14-7-3-2-4-8-14/h2-4,6-9,12,17,19H,5,10-11,13H2,1H3
Standard InChI Key: PMBJEYQADJMZJF-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: 267.37 | Molecular Weight (Monoisotopic): 267.1623 | AlogP: 3.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 4.09 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.43 |
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):