| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA29137
Max Phase: Preclinical
Molecular Formula: C9H11FN2O4S
Molecular Weight: 262.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(F)cccc1S(=O)(=O)CC(N)C(=O)O
Standard InChI: InChI=1S/C9H11FN2O4S/c10-5-2-1-3-7(8(5)12)17(15,16)4-6(11)9(13)14/h1-3,6H,4,11-12H2,(H,13,14)
Standard InChI Key: JTBYIMAWLVROIU-UHFFFAOYSA-N
Associated Targets(non-human)
Kynureninase 17 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: 262.26 | Molecular Weight (Monoisotopic): 262.0424 | AlogP: -0.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.48 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.23 | CX Basic pKa: 7.73 | CX LogP: -3.09 | CX LogD: -3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -0.89 |
References
| 1. Drysdale MJ, Reinhard JF.. (1998) S-aryl cysteine S,S-dioxides as inhibitors of mammalian kynureninase., 8 (2): [PMID:9871640] [10.1016/s0960-894x(97)10209-8] |
Source
Source(1):