| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4062499
Max Phase: Preclinical
Molecular Formula: C19H22O4
Molecular Weight: 314.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O
Standard InChI: InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3
Standard InChI Key: HDCYLHJYUHYIQL-UHFFFAOYSA-N
Associated Targets(non-human)
4-hydroxyphenylpyruvate dioxygenase 49 Activities
Molecule Features
| Natural Product: Yes | 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: 314.38 | Molecular Weight (Monoisotopic): 314.1518 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.28 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.53 | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: 0.89 |
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):