| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA89851
Max Phase: Preclinical
Molecular Formula: C19H22NO6P
Molecular Weight: 391.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CP(=O)(OC)c1ccccc1)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C19H22NO6P/c1-24-18(21)17(14-27(23,25-2)16-11-7-4-8-12-16)20-19(22)26-13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,20,22)/t17-,27?/m0/s1
Standard InChI Key: KSCTWFNVFQFHTE-OIGLVOGNSA-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: 391.36 | Molecular Weight (Monoisotopic): 391.1185 | AlogP: 2.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.29 |
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):