| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA139909
Max Phase: Preclinical
Molecular Formula: C10H9Cl2NO3
Molecular Weight: 262.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
Standard InChI: InChI=1S/C10H9Cl2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-3,8H,4,13H2,(H,15,16)
Standard InChI Key: MXBKZYGNMKXYQE-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: 262.09 | Molecular Weight (Monoisotopic): 260.9959 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.39 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.26 | CX Basic pKa: 8.96 | CX LogP: -0.52 | CX LogD: -0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -0.27 |
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] |
| 2. Toledo-Sherman LM, Prime ME, Mrzljak L, Beconi MG, Beresford A, Brookfield FA, Brown CJ, Cardaun I, Courtney SM, Dijkman U, Hamelin-Flegg E, Johnson PD, Kempf V, Lyons K, Matthews K, Mitchell WL, O'Connell C, Pena P, Powell K, Rassoulpour A, Reed L, Reindl W, Selvaratnam S, Friley WW, Weddell DA, Went NE, Wheelan P, Winkler C, Winkler D, Wityak J, Yarnold CJ, Yates D, Munoz-Sanjuan I, Dominguez C.. (2015) Development of a series of aryl pyrimidine kynurenine monooxygenase inhibitors as potential therapeutic agents for the treatment of Huntington's disease., 58 (3): [PMID:25590515] [10.1021/jm501350y] |
| 3. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):