| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269042
Max Phase: Preclinical
Molecular Formula: C22H18F4N4OS
Molecular Weight: 462.47
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(C2C=C3N=C(c4ccc(F)cc4)C=CN3N2)cs1
Standard InChI: InChI=1S/C22H18F4N4OS/c23-15-5-3-12(4-6-15)16-7-8-30-19(27-16)10-17(29-30)14-9-18(32-11-14)21(31)28-20(13-1-2-13)22(24,25)26/h3-11,13,17,20,29H,1-2H2,(H,28,31)/t17?,20-/m0/s1
Standard InChI Key: GVNUZZFMGGXPMN-OZBJMMHXSA-N
Associated Targets(Human)
Serine/threonine-protein kinase ULK1 1002 Activities
Serine/threonine-protein kinase ULK2 652 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 462.47 | Molecular Weight (Monoisotopic): 462.1137 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.73 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 8.99 | CX LogP: 4.38 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -0.70 |
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):