| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794620
Max Phase: Preclinical
Molecular Formula: C15H11ClN4O2S
Molecular Weight: 346.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(-c2cccc(Cl)c2)nn1)c1ccccn1
Standard InChI: InChI=1S/C15H11ClN4O2S/c16-12-5-3-4-11(10-12)13-7-8-14(19-18-13)20-23(21,22)15-6-1-2-9-17-15/h1-10H,(H,19,20)
Standard InChI Key: NZFDMBVAWJNTAZ-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: 346.80 | Molecular Weight (Monoisotopic): 346.0291 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.84 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.28 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.02 |
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):