| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762842
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O2S
Molecular Weight: 388.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc(S(=O)(=O)Nc2ccc(-c3cccc(Cl)c3)nn2)c1
Standard InChI: InChI=1S/C18H17ClN4O2S/c1-23(2)15-7-4-8-16(12-15)26(24,25)22-18-10-9-17(20-21-18)13-5-3-6-14(19)11-13/h3-12H,1-2H3,(H,21,22)
Standard InChI Key: CQKVCGSBNYNGDK-UHFFFAOYSA-N
Associated Targets(non-human)
Kynurenine 3-monooxygenase 34 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: 388.88 | Molecular Weight (Monoisotopic): 388.0761 | AlogP: 3.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.19 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.09 | CX Basic pKa: 2.05 | CX LogP: 3.60 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -2.12 |
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):