| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA149784
Max Phase: Preclinical
Molecular Formula: C17H27NO
Molecular Weight: 261.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCNC1CCCc2cc(OC)ccc21
Standard InChI: InChI=1S/C17H27NO/c1-3-4-5-6-12-18-17-9-7-8-14-13-15(19-2)10-11-16(14)17/h10-11,13,17-18H,3-9,12H2,1-2H3
Standard InChI Key: TXSJOSPTQILKCQ-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: 261.41 | Molecular Weight (Monoisotopic): 261.2093 | AlogP: 4.24 | #Rotatable Bonds: 7 |
| 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: 9.78 | CX LogP: 4.58 | CX LogD: 2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.07 |
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):