| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA88626
Max Phase: Preclinical
Molecular Formula: C9H12N2O4S
Molecular Weight: 244.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1S(=O)(=O)C[C@@H](N)C(=O)O
Standard InChI: InChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m1/s1
Standard InChI Key: JJUXYMMPJKOKBD-SSDOTTSWSA-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: 244.27 | Molecular Weight (Monoisotopic): 244.0518 | AlogP: -0.55 | #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: 0.57 | CX Basic pKa: 7.73 | CX LogP: -3.23 | CX LogD: -3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.61 | Np Likeness Score: -0.45 |
References
| 1. Ross FC, Botting NP, Leeson PD. (1996) Synthesis of phosphinic acid transition state analogues for the reaction catalysed by kynureninase, 6 (22): [10.1016/S0960-894X(96)00483-0] |
Source
Source(1):