ID: ALA5280703
Chembl Id: CHEMBL5280703
Max Phase: Preclinical
Molecular Formula: C20H23ClN4
Molecular Weight: 354.89
Associated Items:
Canonical SMILES: CN1CCN(CCNc2c3ccccc3nc3cc(Cl)ccc23)CC1
Standard InChI: InChI=1S/C20H23ClN4/c1-24-10-12-25(13-11-24)9-8-22-20-16-4-2-3-5-18(16)23-19-14-15(21)6-7-17(19)20/h2-7,14H,8-13H2,1H3,(H,22,23)
Standard InChI Key: YQWXSMXLHLJKBL-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: 354.89 | Molecular Weight (Monoisotopic): 354.1611 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 31.40 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.58 | CX LogP: 3.45 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.35 |
| 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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