| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4241120
Max Phase: Preclinical
Molecular Formula: C21H14F3KO4
Molecular Weight: 388.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([O-])c1ccc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1O.[K+]
Standard InChI: InChI=1S/C21H15F3O4.K/c22-21(23,24)15-5-3-6-16(11-15)28-12-14-4-1-2-7-17(14)13-8-9-18(20(26)27)19(25)10-13;/h1-11,25H,12H2,(H,26,27);/q;+1/p-1
Standard InChI Key: IMDBGNHSPPBNIC-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: 388.34 | Molecular Weight (Monoisotopic): 388.0922 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.78 | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.57 |
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):