| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA553995
Max Phase: Preclinical
Molecular Formula: C9H11ClFNO2
Molecular Weight: 183.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC/C(=C/F)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C9H10FNO2.ClH/c10-4-7(5-11)6-1-2-8(12)9(13)3-6;/h1-4,12-13H,5,11H2;1H/b7-4-;
Standard InChI Key: RYUAAVLVGRUGKJ-ZULQGGHCSA-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: 183.18 | Molecular Weight (Monoisotopic): 183.0696 | AlogP: 1.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 8.75 | CX LogP: 0.29 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: 0.71 |
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):