| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4850268
Max Phase: Preclinical
Molecular Formula: C21H27FN4O3S
Molecular Weight: 434.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CC1CCCOC1)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
Standard InChI: InChI=1S/C21H27FN4O3S/c22-17-6-7-18(20(13-17)26-10-2-1-3-11-26)19-8-9-21(24-23-19)25-30(27,28)15-16-5-4-12-29-14-16/h6-9,13,16H,1-5,10-12,14-15H2,(H,24,25)
Standard InChI Key: HHNUOOCEAIVBTF-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: 434.54 | Molecular Weight (Monoisotopic): 434.1788 | AlogP: 3.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.93 | CX Basic pKa: 2.71 | CX LogP: 2.49 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: -1.43 |
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):