| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1950175
Max Phase: Preclinical
Molecular Formula: C14H17N3O6
Molecular Weight: 323.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C14H17N3O6/c1-2-23-14(20)12(4-3-5-13(18)19)16-15-10-6-8-11(9-7-10)17(21)22/h6-9,15H,2-5H2,1H3,(H,18,19)/b16-12-
Standard InChI Key: KATNVRLLTXPDPT-VBKFSLOCSA-N
Associated Targets(Human)
Kynurenine--oxoglutarate transaminase I 96 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: 323.31 | Molecular Weight (Monoisotopic): 323.1117 | AlogP: 2.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.13 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: -1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.31 | Np Likeness Score: -0.69 |
References
| 1. Akladios FN, Nadvi NA, Park J, Hanrahan JR, Kapoor V, Gorrell MD, Church WB.. (2012) Design and synthesis of novel inhibitors of human kynurenine aminotransferase-I., 22 (4): [PMID:22281190] [10.1016/j.bmcl.2011.12.138] |
Source
Source(1):