| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248019
Max Phase: Preclinical
Molecular Formula: C11H7NO6
Molecular Weight: 249.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc([N+](=O)[O-])c(-c2ccco2)cc1O
Standard InChI: InChI=1S/C11H7NO6/c13-9-5-6(10-2-1-3-18-10)8(12(16)17)4-7(9)11(14)15/h1-5,13H,(H,14,15)
Standard InChI Key: MXDPMZUXPUOHQP-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: 249.18 | Molecular Weight (Monoisotopic): 249.0273 | AlogP: 2.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.81 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.11 | CX Basic pKa: | CX LogP: 2.62 | CX LogD: -0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -0.73 |
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):