| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790669
Max Phase: Preclinical
Molecular Formula: C22H25N5O2S
Molecular Weight: 423.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCN(C)CC3)nn2)cc1
Standard InChI: InChI=1S/C22H25N5O2S/c1-17-7-9-18(10-8-17)30(28,29)25-22-12-11-20(23-24-22)19-5-3-4-6-21(19)27-15-13-26(2)14-16-27/h3-12H,13-16H2,1-2H3,(H,24,25)
Standard InChI Key: QHOLRPASSYCEGM-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: 423.54 | Molecular Weight (Monoisotopic): 423.1729 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.43 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.23 | CX Basic pKa: 7.97 | CX LogP: 2.13 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.60 |
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):