| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187533
Max Phase: Preclinical
Molecular Formula: C23H20N8O2
Molecular Weight: 440.47
Associated Items:
Representations
Canonical SMILES: Cc1ncc(-c2cc(NC[C@@H](C)c3cccc4c(-c5noc(=O)[nH]5)ccnc34)ncn2)cn1
Standard InChI: InChI=1S/C23H20N8O2/c1-13(9-27-20-8-19(28-12-29-20)15-10-25-14(2)26-11-15)16-4-3-5-17-18(6-7-24-21(16)17)22-30-23(32)33-31-22/h3-8,10-13H,9H2,1-2H3,(H,27,28,29)(H,30,31,32)/t13-/m1/s1
Standard InChI Key: NQISTKIKFSYORL-CYBMUJFWSA-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: 440.47 | Molecular Weight (Monoisotopic): 440.1709 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.37 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.91 | CX Basic pKa: 4.20 | CX LogP: 3.00 | CX LogD: 2.17 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.05 |
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):