| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA544745
Max Phase: Preclinical
Molecular Formula: C9H12ClN
Molecular Weight: 133.19
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-Phenyl-Allylamine HCl
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(CN)c1ccccc1.Cl
Standard InChI: InChI=1S/C9H11N.ClH/c1-8(7-10)9-5-3-2-4-6-9;/h2-6H,1,7,10H2;1H
Standard InChI Key: LQDTVDGMUWVMQO-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase 439 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: 133.19 | Molecular Weight (Monoisotopic): 133.0891 | AlogP: 1.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.20 | CX LogP: 1.62 | CX LogD: -0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.65 | Np Likeness Score: 0.31 |
References
| 1. McDonald IA, Lacoste JM, Bey P, Palfreyman MG, Zreika M.. (1985) Enzyme-activated irreversible inhibitors of monoamine oxidase: phenylallylamine structure-activity relationships., 28 (2): [PMID:3968682] [10.1021/jm00380a007] |
Source
Source(1):