| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192962
Max Phase: Preclinical
Molecular Formula: C13H13FN2O2S
Molecular Weight: 280.32
Associated Items:
Representations
Canonical SMILES: CS(=N)(=O)c1ccc(-c2ncccc2OCF)cc1
Standard InChI: InChI=1S/C13H13FN2O2S/c1-19(15,17)11-6-4-10(5-7-11)13-12(18-9-14)3-2-8-16-13/h2-8,15H,9H2,1H3
Standard InChI Key: JTSWZJLFWMXOHW-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: 280.32 | Molecular Weight (Monoisotopic): 280.0682 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.30 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.94 | Np Likeness Score: -0.68 |
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):