| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA498415
Max Phase: Preclinical
Molecular Formula: C9H10N2O4
Molecular Weight: 210.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(O)cccc1C(=O)NCC(=O)O
Standard InChI: InChI=1S/C9H10N2O4/c10-8-5(2-1-3-6(8)12)9(15)11-4-7(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)
Standard InChI Key: MGBDUMHMFHGGKI-UHFFFAOYSA-N
Associated Targets(Human)
Kynureninase 42 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: 210.19 | Molecular Weight (Monoisotopic): 210.0641 | AlogP: -0.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.47 | CX Basic pKa: 3.84 | CX LogP: -0.53 | CX LogD: -3.36 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.41 | Np Likeness Score: -0.12 |
References
| 1. Lima S, Kumar S, Gawandi V, Momany C, Phillips RS.. (2009) Crystal structure of the Homo sapiens kynureninase-3-hydroxyhippuric acid inhibitor complex: insights into the molecular basis of kynureninase substrate specificity., 52 (2): [PMID:19143568] [10.1021/jm8010806] |
Source
Source(1):