| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA136328
Max Phase: Preclinical
Molecular Formula: C15H12N4O4S2
Molecular Weight: 376.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
Standard InChI: InChI=1S/C15H12N4O4S2/c16-11-4-6-13(7-5-11)25(22,23)18-15-17-14(9-24-15)10-2-1-3-12(8-10)19(20)21/h1-9H,16H2,(H,17,18)
Standard InChI Key: SAJMJWKYJRZVSC-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: 376.42 | Molecular Weight (Monoisotopic): 376.0300 | AlogP: 3.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.91 | CX Basic pKa: 2.13 | CX LogP: 2.95 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -2.16 |
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):