| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1392694
Max Phase: Preclinical
Molecular Formula: C12H12O4
Molecular Weight: 220.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(=O)/C=C(/O)c1ccc(C)cc1
Standard InChI: InChI=1S/C12H12O4/c1-8-3-5-9(6-4-8)10(13)7-11(14)12(15)16-2/h3-7,13H,1-2H3/b10-7+
Standard InChI Key: KAQIFZRTEIWJID-JXMROGBWSA-N
Associated Targets(non-human)
Kynurenine 3-monooxygenase 207 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: 220.22 | Molecular Weight (Monoisotopic): 220.0736 | AlogP: 1.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.21 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.36 | Np Likeness Score: -0.05 |
References
| 1. Drysdale MJ, Hind SL, Jansen M, Reinhard JF.. (2000) Synthesis and SAR of 4-aryl-2-hydroxy-4-oxobut-2-enoic acids and esters and 2-amino-4-aryl-4-oxobut-2-enoic acids and esters: potent inhibitors of kynurenine-3-hydroxylase as potential neuroprotective agents., 43 (1): [PMID:10633043] [10.1021/jm990396t] |
Source
Source(1):