ID: ALA5267126
Chembl Id: CHEMBL5267126
Max Phase: Preclinical
Molecular Formula: C14H18FN5O
Molecular Weight: 291.33
Associated Items:
Canonical SMILES: CCCCNc1nc(N)nnc1OCc1ccccc1F
Standard InChI: InChI=1S/C14H18FN5O/c1-2-3-8-17-12-13(19-20-14(16)18-12)21-9-10-6-4-5-7-11(10)15/h4-7H,2-3,8-9H2,1H3,(H3,16,17,18,20)
Standard InChI Key: WIBGAALBOWXQTB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 291.33 | Molecular Weight (Monoisotopic): 291.1495 | AlogP: 2.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.96 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.57 |
| 1. Kaushik D, Kaur A, Petrovsky N, Salunke DB.. (2021) Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles., 12 (7.0): [PMID:34355178] [10.1039/D1MD00031D] |
Source(1):
