| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1950176
Max Phase: Preclinical
Molecular Formula: C15H20N2O4
Molecular Weight: 292.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(C)cc1
Standard InChI: InChI=1S/C15H20N2O4/c1-3-21-15(20)13(5-4-6-14(18)19)17-16-12-9-7-11(2)8-10-12/h7-10,16H,3-6H2,1-2H3,(H,18,19)/b17-13-
Standard InChI Key: BCJXRHSQFGELMD-LGMDPLHJSA-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: 292.33 | Molecular Weight (Monoisotopic): 292.1423 | AlogP: 2.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.22 | CX Basic pKa: 0.29 | CX LogP: 3.70 | CX LogD: 0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.44 | Np Likeness Score: -0.41 |
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):