| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111009
Max Phase: Preclinical
Molecular Formula: C21H25N5O2S
Molecular Weight: 411.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H](c1nccs1)C1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1
Standard InChI: InChI=1S/C21H25N5O2S/c27-19(21-22-5-11-29-21)15-2-1-6-26(13-15)20-17-4-3-16(12-18(17)23-14-24-20)25-7-9-28-10-8-25/h3-5,11-12,14-15,19,27H,1-2,6-10,13H2/t15?,19-/m1/s1
Standard InChI Key: GMCJXFMZACJNRH-XCWJXAQQSA-N
Associated Targets(Human)
DNA-dependent protein kinase 1929 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 411.53 | Molecular Weight (Monoisotopic): 411.1729 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 6.63 | CX LogP: 2.51 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.40 |
References
| 1. (2015) Morpholinylquinazolines, |
Source
Source(1):