| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187570
Max Phase: Preclinical
Molecular Formula: C19H21N7O2
Molecular Weight: 379.42
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C2(CCOCC2)c2nc(Nc3cn4ncnc4cc3C)ncc21
Standard InChI: InChI=1S/C19H21N7O2/c1-3-25-14-9-20-18(23-13-10-26-15(8-12(13)2)21-11-22-26)24-16(14)19(17(25)27)4-6-28-7-5-19/h8-11H,3-7H2,1-2H3,(H,20,23,24)
Standard InChI Key: LNXWYCTZHCGSBJ-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: 379.42 | Molecular Weight (Monoisotopic): 379.1757 | AlogP: 1.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.96 | CX Basic pKa: 3.28 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.41 |
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):