| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA343363
Max Phase: Preclinical
Molecular Formula: C15H11N3O4S2
Molecular Weight: 361.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccccc3)n2)c1
Standard InChI: InChI=1S/C15H11N3O4S2/c19-18(20)12-6-4-5-11(9-12)14-10-23-15(16-14)17-24(21,22)13-7-2-1-3-8-13/h1-10H,(H,16,17)
Standard InChI Key: BCSTXMINPUJFLR-UHFFFAOYSA-N
Associated Targets(non-human)
Kynurenine 3-monooxygenase 207 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 361.40 | Molecular Weight (Monoisotopic): 361.0191 | AlogP: 3.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.74 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -2.30 |
References
| 1. Röver S, Cesura AM, Huguenin P, Kettler R, Szente A.. (1997) Synthesis and biochemical evaluation of N-(4-phenylthiazol-2-yl)benzenesulfonamides as high-affinity inhibitors of kynurenine 3-hydroxylase., 40 (26): [PMID:9435907] [10.1021/jm970467t] |
Source
Source(1):