| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA343947
Max Phase: Preclinical
Molecular Formula: C18H17N3O4S2
Molecular Weight: 403.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
Standard InChI: InChI=1S/C18H17N3O4S2/c1-12(2)13-6-8-16(9-7-13)27(24,25)20-18-19-17(11-26-18)14-4-3-5-15(10-14)21(22)23/h3-12H,1-2H3,(H,19,20)
Standard InChI Key: DEFQWBMGFWZHNA-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: 403.49 | Molecular Weight (Monoisotopic): 403.0660 | AlogP: 4.64 | #Rotatable Bonds: 6 |
| 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: 6.77 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -2.09 |
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):