| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3809910
Max Phase: Preclinical
Molecular Formula: C13H18O4
Molecular Weight: 238.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(O)C(C)(C)C(=O)C(C(=O)C(C)C)=C1O
Standard InChI: InChI=1S/C13H18O4/c1-6(2)9(14)8-10(15)7(3)11(16)13(4,5)12(8)17/h6,15-16H,1-5H3
Standard InChI Key: JUZJNOPCRHZNSG-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: 238.28 | Molecular Weight (Monoisotopic): 238.1205 | AlogP: 2.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.40 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: -0.67 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: 1.82 |
References
| 1. Killeen DP, Larsen L, Dayan FE, Gordon KC, Perry NB, van Klink JW.. (2016) Nortriketones: Antimicrobial Trimethylated Acylphloroglucinols from Ma̅nuka (Leptospermum scoparium)., 79 (3): [PMID:26731565] [10.1021/acs.jnatprod.5b00968] |
Source
Source(1):