| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195439
Max Phase: Preclinical
Molecular Formula: C26H23ClFN5O2
Molecular Weight: 491.95
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2(c3cc(-c4ncnc5cc(N6CCOCC6)ccc45)c(F)cc3Cl)CC2)nn1
Standard InChI: InChI=1S/C26H23ClFN5O2/c1-34-24-5-4-23(31-32-24)26(6-7-26)19-13-18(21(28)14-20(19)27)25-17-3-2-16(12-22(17)29-15-30-25)33-8-10-35-11-9-33/h2-5,12-15H,6-11H2,1H3
Standard InChI Key: SEEWMPGIDIHTDI-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: 491.95 | Molecular Weight (Monoisotopic): 491.1524 | AlogP: 4.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.10 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.23 |
References
| 1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z.. (2022) Recent advances in DDR (DNA damage response) inhibitors for cancer therapy., 230 [PMID:35051747] [10.1016/j.ejmech.2022.114109] |
Source
Source(1):