| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750377
Max Phase: Preclinical
Molecular Formula: C12H12ClNO4
Molecular Weight: 269.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(c(C)c1Cl)N(CC(=O)O)C(=O)CO2
Standard InChI: InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17)
Standard InChI Key: SUZXIGFIHWADFB-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 269.68 | Molecular Weight (Monoisotopic): 269.0455 | AlogP: 1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 1.73 | CX LogD: -1.62 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: -0.55 |
References
| 1. Kimura H,Suda H,Kassai M,Endo M,Deai Y,Yahata M,Miyajima M,Isobe Y. (2021) N-(6-phenylpyridazin-3-yl)benzenesulfonamides as highly potent, brain-permeable, and orally active kynurenine monooxygenase inhibitors., 33 [PMID:33359168] [10.1016/j.bmcl.2020.127753] |
Source
Source(1):