| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193606
Max Phase: Preclinical
Molecular Formula: C18H20N8O2
Molecular Weight: 380.41
Associated Items:
Representations
Canonical SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2
Standard InChI: InChI=1S/C18H20N8O2/c1-11-6-15-20-10-21-26(15)8-14(11)23-18-19-7-13-17(24-18)25(9-16(27)22-13)12-2-4-28-5-3-12/h6-8,10,12H,2-5,9H2,1H3,(H,22,27)(H,19,23,24)
Standard InChI Key: LCIOTONDDRFEAE-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: 380.41 | Molecular Weight (Monoisotopic): 380.1709 | AlogP: 1.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.57 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.90 | CX Basic pKa: 4.20 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.52 |
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):