| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA554775
Max Phase: Preclinical
Molecular Formula: C10H13ClFNO
Molecular Weight: 181.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C(=C\F)CN)c1.Cl
Standard InChI: InChI=1S/C10H12FNO.ClH/c1-13-10-4-2-3-8(5-10)9(6-11)7-12;/h2-6H,7,12H2,1H3;1H/b9-6-;
Standard InChI Key: VLEYRFURYRGCSY-BORNJIKYSA-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: 181.21 | Molecular Weight (Monoisotopic): 181.0903 | AlogP: 1.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.08 | CX LogP: 1.32 | CX LogD: -0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.77 | Np Likeness Score: -0.37 |
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):