| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080003
Max Phase: Preclinical
Molecular Formula: C14H13NO6
Molecular Weight: 291.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCC(=O)C1C(=O)COc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C14H13NO6/c16-11-2-1-3-12(17)14(11)13(18)8-21-10-6-4-9(5-7-10)15(19)20/h4-7,14H,1-3,8H2
Standard InChI Key: UVOKSLBOOBBFFE-UHFFFAOYSA-N
Associated Targets(non-human)
4-hydroxyphenylpyruvate dioxygenase 49 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: 291.26 | Molecular Weight (Monoisotopic): 291.0743 | AlogP: 1.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.91 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: -0.71 |
References
| 1. Santucci A, Bernardini G, Braconi D, Petricci E, Manetti F.. (2017) 4-Hydroxyphenylpyruvate Dioxygenase and Its Inhibition in Plants and Animals: Small Molecules as Herbicides and Agents for the Treatment of Human Inherited Diseases., 60 (10): [PMID:28128559] [10.1021/acs.jmedchem.6b01395] |
Source
Source(1):