| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287582
Max Phase: Preclinical
Molecular Formula: C22H25N3O3S
Molecular Weight: 411.53
Associated Items:
Representations
Canonical SMILES: COc1cc(N(C)CCCO)ccc1/C=C1\C(=O)N(c2ccccc2)C(=S)N1C
Standard InChI: InChI=1S/C22H25N3O3S/c1-23(12-7-13-26)18-11-10-16(20(15-18)28-3)14-19-21(27)25(22(29)24(19)2)17-8-5-4-6-9-17/h4-6,8-11,14-15,26H,7,12-13H2,1-3H3/b19-14+
Standard InChI Key: UUFRGRCHCSZSNP-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: 411.53 | Molecular Weight (Monoisotopic): 411.1617 | AlogP: 3.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.91 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.11 |
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):