| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278688
Max Phase: Preclinical
Molecular Formula: C22H25N3O2S
Molecular Weight: 395.53
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(OC)c1
Standard InChI: InChI=1S/C22H25N3O2S/c1-5-24(6-2)18-13-12-16(20(15-18)27-4)14-19-21(26)25(22(28)23(19)3)17-10-8-7-9-11-17/h7-15H,5-6H2,1-4H3/b19-14+
Standard InChI Key: MQXMZBRXQKHABV-XMHGGMMESA-N
Associated Targets(Human)
NOX4 Tchem NADPH oxidase 4 (333 Activities)
CYBB Tchem Cytochrome b-245 heavy chain (193 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 395.53 | Molecular Weight (Monoisotopic): 395.1667 | AlogP: 4.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.47 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.18 |
References
| 1. Shim S, Jeong DU, Kim H, Kim CY, Park H, Jin Y, Kim KM, Lee HJ, Kim DH, Bae YS, Choi Y.. (2022) Discovery of a NADPH oxidase inhibitor, (E)-3-cyclohexyl-5-(4-((2-hydroxyethyl)(methyl)amino)benzylidene)-1-methyl-2-thioxoimidazolidin-4-oneone, as a novel therapeutic for Parkinson's disease., 244 [PMID:36274279] [10.1016/j.ejmech.2022.114854] |
Source
Source(1):