| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183961
Max Phase: Preclinical
Molecular Formula: C15H13FO3
Molecular Weight: 260.26
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2ccccc2OCF)cc1
Standard InChI: InChI=1S/C15H13FO3/c1-18-15(17)12-8-6-11(7-9-12)13-4-2-3-5-14(13)19-10-16/h2-9H,10H2,1H3
Standard InChI Key: IYJFRGJJZXFFEV-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D1 receptor 9720 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 260.26 | Molecular Weight (Monoisotopic): 260.0849 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.53 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.40 |
References
| 1. García-Cárceles J, Vázquez-Villa H, Brea J, Ladron de Guevara-Miranda D, Cincilla G, Sánchez-Martínez M, Sánchez-Merino A, Algar S, Teresa de Los Frailes M, Roberts RS, Ballesteros JA, Rodríguez de Fonseca F, Benhamú B, Loza MI, López-Rodríguez ML.. (2022) 2-(Fluoromethoxy)-4'-(S-methanesulfonimidoyl)-1,1'-biphenyl (UCM-1306), an Orally Bioavailable Positive Allosteric Modulator of the Human Dopamine D1 Receptor for Parkinson's Disease., 65 (18.0): [PMID:36044544] [10.1021/acs.jmedchem.2c00949] |
Source
Source(1):