| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744083
Max Phase: Preclinical
Molecular Formula: C22H24N4O2S
Molecular Weight: 408.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCCCC3)nn2)cc1
Standard InChI: InChI=1S/C22H24N4O2S/c1-17-9-11-18(12-10-17)29(27,28)25-22-14-13-20(23-24-22)19-7-3-4-8-21(19)26-15-5-2-6-16-26/h3-4,7-14H,2,5-6,15-16H2,1H3,(H,24,25)
Standard InChI Key: HTWCHXFUFLELFB-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kynurenine 3-monooxygenase 34 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Properties
| Molecular Weight: 408.53 | Molecular Weight (Monoisotopic): 408.1620 | AlogP: 4.24 | #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: 6.24 | CX Basic pKa: 4.63 | CX LogP: 4.18 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.56 |
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] |
| 2. Tsuboi K, Kimura H, Nakatsuji Y, Kassai M, Deai Y, Isobe Y.. (2021) Discovery of N-(6-(5-fluoro-2-(piperidin-1-yl)phenyl)pyridazin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)methanesulfonamide as a brain-permeable and metabolically stable kynurenine monooxygenase inhibitor., 44 [PMID:34015507] [10.1016/j.bmcl.2021.128115] |
Source
Source(1):