| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA85072
Max Phase: Preclinical
Molecular Formula: C18H20NO6P
Molecular Weight: 377.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)c1ccccc1
Standard InChI: InChI=1S/C18H20NO6P/c1-24-26(23,15-10-6-3-7-11-15)13-16(17(20)21)19-18(22)25-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,22)(H,20,21)/t16-,26?/m0/s1
Standard InChI Key: AHMPRMXUEOOKTP-AJWVYOOVSA-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: 377.33 | Molecular Weight (Monoisotopic): 377.1028 | AlogP: 2.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 101.93 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: -0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.22 |
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):