ID: ALA3675787
Chembl Id: CHEMBL3675787
PubChem CID: 49805067
Max Phase: Preclinical
Molecular Formula: C16H16N4O
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2nc3ccc(N4CCOCC4)cc3[nH]2)nc1
Standard InChI: InChI=1S/C16H16N4O/c1-2-6-17-14(3-1)16-18-13-5-4-12(11-15(13)19-16)20-7-9-21-10-8-20/h1-6,11H,7-10H2,(H,18,19)
Standard InChI Key: VIZFJGOGZBBMMU-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: Small molecule | 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: 280.33 | Molecular Weight (Monoisotopic): 280.1324 | AlogP: 2.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.10 | CX Basic pKa: 2.94 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.82 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
| 2. Dhameja M, Gupta P.. (2019) Synthetic heterocyclic candidates as promising α-glucosidase inhibitors: An overview., 176 [PMID:31112894] [10.1016/j.ejmech.2019.04.025] |
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