| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286788
Max Phase: Preclinical
Molecular Formula: C26H25F3N6O2
Molecular Weight: 510.52
Associated Items:
Representations
Canonical SMILES: CCc1ccc(OC(F)(F)F)cc1CC(=O)N1CCc2cc(-c3nn(CC)c4ncnc(N)c34)ccc21
Standard InChI: InChI=1S/C26H25F3N6O2/c1-3-15-5-7-19(37-26(27,28)29)12-18(15)13-21(36)34-10-9-16-11-17(6-8-20(16)34)23-22-24(30)31-14-32-25(22)35(4-2)33-23/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H2,30,31,32)
Standard InChI Key: SHOAXRUPDAXQRL-UHFFFAOYSA-N
Associated Targets(Human)
Interferon-induced, double-stranded RNA-activated protein kinase 504 Activities
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 |
|---|
Properties
| Molecular Weight: 510.52 | Molecular Weight (Monoisotopic): 510.1991 | AlogP: 4.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -1.23 |
References
| 1. Cusack KP, Argiriadi MA, Gordon TD, Harris CM, Herold JM, Hoemann MZ, Yestrepsky BD.. (2023) Identification of potent and selective inhibitors of PKR via virtual screening and traditional design., 79 [PMID:36400288] [10.1016/j.bmcl.2022.129047] |
Source
Source(1):