| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA315803
Max Phase: Preclinical
Molecular Formula: C10H11NO3
Molecular Weight: 193.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CC(=O)c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/t8-/m0/s1
Standard InChI Key: QXRCVKLRAOSZCP-QMMMGPOBSA-N
Associated Targets(Human)
Kynureninase 42 Activities
Molecule Features
| Natural Product: Yes | 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: 193.20 | Molecular Weight (Monoisotopic): 193.0739 | AlogP: 0.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.39 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.90 | CX Basic pKa: 8.96 | CX LogP: -1.73 | CX LogD: -1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.69 | Np Likeness Score: 0.38 |
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):