| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858480
Max Phase: Preclinical
Molecular Formula: C22H23FN4O2S
Molecular Weight: 426.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(F)ccc3N3CCCCC3)nn2)cc1
Standard InChI: InChI=1S/C22H23FN4O2S/c1-16-5-8-18(9-6-16)30(28,29)26-22-12-10-20(24-25-22)19-15-17(23)7-11-21(19)27-13-3-2-4-14-27/h5-12,15H,2-4,13-14H2,1H3,(H,25,26)
Standard InChI Key: ZYGMFESEKAHWKF-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: 426.52 | Molecular Weight (Monoisotopic): 426.1526 | AlogP: 4.38 | #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: 6.23 | CX Basic pKa: 4.20 | CX LogP: 4.51 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.81 |
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):