| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA544271
Max Phase: Preclinical
Molecular Formula: C9H10ClF2N
Molecular Weight: 169.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCC(=C(F)F)c1ccccc1
Standard InChI: InChI=1S/C9H9F2N.ClH/c10-9(11)8(6-12)7-4-2-1-3-5-7;/h1-5H,6,12H2;1H
Standard InChI Key: ZGTNFCCTMLYQBL-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: 169.17 | Molecular Weight (Monoisotopic): 169.0703 | AlogP: 2.25 | #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: 9.00 | CX LogP: 1.80 | CX LogD: 0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.72 | Np Likeness Score: -0.34 |
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):