| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752276
Max Phase: Preclinical
Molecular Formula: C22H24N4O4S2
Molecular Weight: 472.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2nc(CN3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)s2)cc1
Standard InChI: InChI=1S/C22H24N4O4S2/c1-16-8-10-19(11-9-16)32(29,30)24-22-23-20(15-25-12-3-2-4-13-25)21(31-22)17-6-5-7-18(14-17)26(27)28/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,24)
Standard InChI Key: HBOLQRQDGVAUHB-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: 472.59 | Molecular Weight (Monoisotopic): 472.1239 | AlogP: 4.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.01 | CX Basic pKa: 6.37 | CX LogP: 4.30 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.98 |
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):