| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA335646
Max Phase: Preclinical
Molecular Formula: C16H11F4N3O2S2
Molecular Weight: 417.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2nc(-c3cc(C(F)(F)F)ccc3F)cs2)cc1
Standard InChI: InChI=1S/C16H11F4N3O2S2/c17-13-6-1-9(16(18,19)20)7-12(13)14-8-26-15(22-14)23-27(24,25)11-4-2-10(21)3-5-11/h1-8H,21H2,(H,22,23)
Standard InChI Key: FKPKAHJGASPYDU-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Associated Targets(non-human)
Kynurenine 3-monooxygenase 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 417.41 | Molecular Weight (Monoisotopic): 417.0229 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.91 | CX Basic pKa: 2.12 | CX LogP: 4.03 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -2.07 |
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):