| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4244366
Max Phase: Preclinical
Molecular Formula: C21H17KO5
Molecular Weight: 350.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COc2ccc(-c3ccc(C(=O)[O-])c(O)c3)cc2)cc1.[K+]
Standard InChI: InChI=1S/C21H18O5.K/c1-25-17-7-2-14(3-8-17)13-26-18-9-4-15(5-10-18)16-6-11-19(21(23)24)20(22)12-16;/h2-12,22H,13H2,1H3,(H,23,24);/q;+1/p-1
Standard InChI Key: NKQHKIGRQCTFMQ-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: 350.37 | Molecular Weight (Monoisotopic): 350.1154 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.80 | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.14 |
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):