| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4096819
Max Phase: Preclinical
Molecular Formula: C15H15N3O5S
Molecular Weight: 349.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)c2cn[nH]c2O)ccc(S(C)(=O)=O)c1C1=NOCC1
Standard InChI: InChI=1S/C15H15N3O5S/c1-8-9(14(19)10-7-16-17-15(10)20)3-4-12(24(2,21)22)13(8)11-5-6-23-18-11/h3-4,7H,5-6H2,1-2H3,(H2,16,17,20)
Standard InChI Key: MORYTQKMUXZOHD-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: 349.37 | Molecular Weight (Monoisotopic): 349.0732 | AlogP: 1.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.71 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.06 | CX Basic pKa: 1.24 | CX LogP: 0.10 | CX LogD: -0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -0.82 |
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):