| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4105465
Max Phase: Preclinical
Molecular Formula: C11H8N2O4
Molecular Weight: 232.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2oc(=O)n(CCC(=O)O)c2c1
Standard InChI: InChI=1S/C11H8N2O4/c12-6-7-1-2-9-8(5-7)13(11(16)17-9)4-3-10(14)15/h1-2,5H,3-4H2,(H,14,15)
Standard InChI Key: WIDXMPIFPXQIHT-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 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: 232.19 | Molecular Weight (Monoisotopic): 232.0484 | AlogP: 0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.23 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.74 | CX Basic pKa: | CX LogP: 0.77 | CX LogD: -2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -1.55 |
References
| 1. Liddle J, Beaufils B, Binnie M, Bouillot A, Denis AA, Hann MM, Haslam CP, Holmes DS, Hutchinson JP, Kranz M, McBride A, Mirguet O, Mole DJ, Mowat CG, Pal S, Rowland P, Trottet L, Uings IJ, Walker AL, Webster SP.. (2017) The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis., 27 (9): [PMID:28336141] [10.1016/j.bmcl.2017.02.078] |
Source
Source(1):