| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279228
Max Phase: Preclinical
Molecular Formula: C22H21N9
Molecular Weight: 411.47
Associated Items:
Representations
Canonical SMILES: Nc1nc2cc(Nc3nc(Nc4cc(C5CCC5)[nH]n4)c4ccccc4n3)ccc2[nH]1
Standard InChI: InChI=1S/C22H21N9/c23-21-25-16-9-8-13(10-18(16)26-21)24-22-27-15-7-2-1-6-14(15)20(29-22)28-19-11-17(30-31-19)12-4-3-5-12/h1-2,6-12H,3-5H2,(H3,23,25,26)(H3,24,27,28,29,30,31)
Standard InChI Key: IRHKEIHYXBFQBC-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase ULK1 1002 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: 411.47 | Molecular Weight (Monoisotopic): 411.1920 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.22 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 9.02 | CX LogP: 4.69 | CX LogD: 3.46 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.29 |
References
| 1. Ye W, Fan C, Fu K, Wang X, Lin J, Nian S, Liu C, Zhou W.. (2022) The SAR and action mechanisms of autophagy inhibitors that eliminate drug resistance., 244 [PMID:36283182] [10.1016/j.ejmech.2022.114846] |
Source
Source(1):