| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1950317
Max Phase: Preclinical
Molecular Formula: C13H13NO4
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1
Standard InChI: InChI=1S/C13H13NO4/c1-7-2-4-10-9(6-7)8(3-5-11(15)16)12(14-10)13(17)18/h2,4,6,14H,3,5H2,1H3,(H,15,16)(H,17,18)
Standard InChI Key: NIVPCBSZXJLGOT-UHFFFAOYSA-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: 247.25 | Molecular Weight (Monoisotopic): 247.0845 | AlogP: 2.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.39 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: -3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.24 |
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):