| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267979
Max Phase: Preclinical
Molecular Formula: C25H20ClF3N8O3
Molecular Weight: 572.94
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2nnn(CCCO)n2)cc1-c1cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2o1
Standard InChI: InChI=1S/C25H20ClF3N8O3/c26-19-4-2-16(11-18(19)25(27,28)29)33-24(39)32-15-3-5-20-13(8-15)10-21(40-20)17-9-14(12-31-22(17)30)23-34-36-37(35-23)6-1-7-38/h2-5,8-12,38H,1,6-7H2,(H2,30,31)(H2,32,33,39)
Standard InChI Key: CCJNMGYVDQIKLM-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: 572.94 | Molecular Weight (Monoisotopic): 572.1299 | AlogP: 5.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 157.01 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 5.45 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -1.42 |
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):