| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781856
Max Phase: Preclinical
Molecular Formula: C21H22N4O2S
Molecular Weight: 394.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCCC3)nn2)cc1
Standard InChI: InChI=1S/C21H22N4O2S/c1-16-8-10-17(11-9-16)28(26,27)24-21-13-12-19(22-23-21)18-6-2-3-7-20(18)25-14-4-5-15-25/h2-3,6-13H,4-5,14-15H2,1H3,(H,23,24)
Standard InChI Key: UPYJEIZESSMVDR-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine 3-monooxygenase 379 Activities
Associated Targets(non-human)
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 |
|---|
Properties
| Molecular Weight: 394.50 | Molecular Weight (Monoisotopic): 394.1463 | AlogP: 3.85 | #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: 4.20 | CX LogP: 3.92 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.61 |
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):