ID: ALA5278632
Chembl Id: CHEMBL5278632
Max Phase: Preclinical
Molecular Formula: C22H20N8
Molecular Weight: 396.46
Associated Items:
Canonical SMILES: c1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4cn[nH]c4c3)nc2c1
Standard InChI: InChI=1S/C22H20N8/c1-2-7-17-16(6-1)21(26-20-11-19(29-30-20)13-4-3-5-13)27-22(25-17)24-15-9-8-14-12-23-28-18(14)10-15/h1-2,6-13H,3-5H2,(H,23,28)(H3,24,25,26,27,29,30)
Standard InChI Key: YBUVOLPFUVRGCV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 396.46 | Molecular Weight (Monoisotopic): 396.1811 | AlogP: 4.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.57 | CX Basic pKa: 3.70 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.63 |
| 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] |
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