| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196879
Max Phase: Preclinical
Molecular Formula: C17H17N7O
Molecular Weight: 335.37
Associated Items:
Representations
Canonical SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CCC1)C(=O)N2C
Standard InChI: InChI=1S/C17H17N7O/c1-10-6-13-19-9-20-24(13)8-11(10)21-16-18-7-12-14(22-16)17(4-3-5-17)15(25)23(12)2/h6-9H,3-5H2,1-2H3,(H,18,21,22)
Standard InChI Key: QKLBMFTVXPRXDX-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: 335.37 | Molecular Weight (Monoisotopic): 335.1495 | AlogP: 1.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 3.28 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.09 |
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):