| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4244832
Max Phase: Preclinical
Molecular Formula: C12H9KO3S
Molecular Weight: 234.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ccc(C(=O)[O-])c(O)c2)s1.[K+]
Standard InChI: InChI=1S/C12H10O3S.K/c1-7-2-5-11(16-7)8-3-4-9(12(14)15)10(13)6-8;/h2-6,13H,1H3,(H,14,15);/q;+1/p-1
Standard InChI Key: YTODVWKHCQDJHT-UHFFFAOYSA-M
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: 234.28 | Molecular Weight (Monoisotopic): 234.0351 | AlogP: 3.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.70 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -0.62 |
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):