| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA555332
Max Phase: Preclinical
Molecular Formula: C10H13ClFN
Molecular Weight: 165.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C(=C\F)CN)cc1.Cl
Standard InChI: InChI=1S/C10H12FN.ClH/c1-8-2-4-9(5-3-8)10(6-11)7-12;/h2-6H,7,12H2,1H3;1H/b10-6-;
Standard InChI Key: ITJUWDAETIBPPZ-OTUCAILMSA-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: 165.21 | Molecular Weight (Monoisotopic): 165.0954 | AlogP: 2.26 | #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: 9.12 | CX LogP: 1.99 | CX LogD: 0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.71 | Np Likeness Score: -0.57 |
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):