| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250125
Max Phase: Preclinical
Molecular Formula: C18H10ClF3N2O3
Molecular Weight: 394.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2ccccc2c(/N=N/c2cc(C(F)(F)F)ccc2Cl)c1O
Standard InChI: InChI=1S/C18H10ClF3N2O3/c19-13-6-5-10(18(20,21)22)8-14(13)23-24-15-11-4-2-1-3-9(11)7-12(16(15)25)17(26)27/h1-8,25H,(H,26,27)/b24-23+
Standard InChI Key: LFUPHTJXWMRCJO-WCWDXBQESA-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: 394.74 | Molecular Weight (Monoisotopic): 394.0332 | AlogP: 6.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.25 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.17 | CX Basic pKa: | CX LogP: 6.85 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.76 |
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):