| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776854
Max Phase: Preclinical
Molecular Formula: C19H19N3O2S
Molecular Weight: 353.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccccc1-c1ccc(NS(=O)(=O)c2ccc(C)cc2)nn1
Standard InChI: InChI=1S/C19H19N3O2S/c1-3-15-6-4-5-7-17(15)18-12-13-19(21-20-18)22-25(23,24)16-10-8-14(2)9-11-16/h4-13H,3H2,1-2H3,(H,21,22)
Standard InChI Key: XDOSUKCIPXDELO-UHFFFAOYSA-N
Associated Targets(non-human)
Kynurenine 3-monooxygenase 34 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: 353.45 | Molecular Weight (Monoisotopic): 353.1198 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.95 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.24 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.55 |
References
| 1. Kimura H,Suda H,Kassai M,Endo M,Deai Y,Yahata M,Miyajima M,Isobe Y. (2021) N-(6-phenylpyridazin-3-yl)benzenesulfonamides as highly potent, brain-permeable, and orally active kynurenine monooxygenase inhibitors., 33 [PMID:33359168] [10.1016/j.bmcl.2020.127753] |
Source
Source(1):