| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2260704
Max Phase: Preclinical
Molecular Formula: C13H8F2O3
Molecular Weight: 250.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccc(F)cc2F)cc1O
Standard InChI: InChI=1S/C13H8F2O3/c14-8-2-4-9(11(15)6-8)7-1-3-10(13(17)18)12(16)5-7/h1-6,16H,(H,17,18)
Standard InChI Key: HAQNXOVRMNXHFE-UHFFFAOYSA-N
Associated Targets(non-human)
Hydroxyacid oxidase 1 172 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: 250.20 | Molecular Weight (Monoisotopic): 250.0442 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.72 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -0.49 |
References
| 1. Moya-Garzón MD, Martín Higueras C, Peñalver P, Romera M, Fernandes MX, Franco-Montalbán F, Gómez-Vidal JA, Salido E, Díaz-Gavilán M.. (2018) Salicylic Acid Derivatives Inhibit Oxalate Production in Mouse Hepatocytes with Primary Hyperoxaluria Type 1., 61 (16): [PMID:30028141] [10.1021/acs.jmedchem.8b00399] |
Source
Source(1):