| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980012
Max Phase: Preclinical
Molecular Formula: C21H23ClN6O2S
Molecular Weight: 458.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1nccs1
Standard InChI: InChI=1S/C21H23ClN6O2S/c22-21-25-17-12-15(27-7-9-30-10-8-27)3-4-16(17)18(26-21)28-6-1-2-14(13-28)24-19(29)20-23-5-11-31-20/h3-5,11-12,14H,1-2,6-10,13H2,(H,24,29)
Standard InChI Key: HSUSUBYASLVLBD-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: 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: 458.98 | Molecular Weight (Monoisotopic): 458.1292 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.48 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.26 | CX Basic pKa: 3.97 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -1.79 |
References
| 1. (2015) Morpholinylquinazolines, |
Source
Source(1):