| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858343
Max Phase: Preclinical
Molecular Formula: C17H18F4N4O2S
Molecular Weight: 418.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CC(F)(F)F)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
Standard InChI: InChI=1S/C17H18F4N4O2S/c18-12-4-5-13(15(10-12)25-8-2-1-3-9-25)14-6-7-16(23-22-14)24-28(26,27)11-17(19,20)21/h4-7,10H,1-3,8-9,11H2,(H,23,24)
Standard InChI Key: RGDQVIHERKSEDA-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 418.42 | Molecular Weight (Monoisotopic): 418.1087 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.19 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.42 | CX Basic pKa: 2.70 | CX LogP: 2.84 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -1.72 |
References
| 1. Tsuboi K, Kimura H, Nakatsuji Y, Kassai M, Deai Y, Isobe Y.. (2021) Discovery of N-(6-(5-fluoro-2-(piperidin-1-yl)phenyl)pyridazin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)methanesulfonamide as a brain-permeable and metabolically stable kynurenine monooxygenase inhibitor., 44 [PMID:34015507] [10.1016/j.bmcl.2021.128115] |
Source
Source(1):