| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191714
Max Phase: Preclinical
Molecular Formula: C20H24N8O2
Molecular Weight: 408.47
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)CN(C2CCOCC2)c2nc(Nc3cn4ncnc4cc3C)ncc21
Standard InChI: InChI=1S/C20H24N8O2/c1-3-26-16-9-21-20(24-15-10-28-17(8-13(15)2)22-12-23-28)25-19(16)27(11-18(26)29)14-4-6-30-7-5-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,21,24,25)
Standard InChI Key: GSPJCWYAIWRHLD-UHFFFAOYSA-N
Associated Targets(Human)
DNA-dependent protein kinase 1929 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: 408.47 | Molecular Weight (Monoisotopic): 408.2022 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.78 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 4.14 | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.64 |
References
| 1. Ding Z, Pan W, Xiao Y, Cheng B, Huang G, Chen J.. (2022) Discovery of novel 7,8-dihydropteridine-6(5H)-one-based DNA-PK inhibitors as potential anticancer agents via scaffold hopping strategy., 237 [PMID:35468512] [10.1016/j.ejmech.2022.114401] |
Source
Source(1):