| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266746
Chembl Id: CHEMBL5266746
Max Phase: Preclinical
Molecular Formula: C17H17N5O4
Molecular Weight: 355.35
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc2cc1O/C=C\CCOc1nc(N)c3nc(O)n(c3n1)C2
Standard InChI: InChI=1S/C17H17N5O4/c1-24-11-5-4-10-8-12(11)25-6-2-3-7-26-16-20-14(18)13-15(21-16)22(9-10)17(23)19-13/h2,4-6,8H,3,7,9H2,1H3,(H,19,23)(H2,18,20,21)/b6-2-
Standard InChI Key: OUILBHIPKYGNRS-KXFIGUGUSA-N
Alternative Forms
Associated Targets(Human)
TLR8 Tchem Toll-like receptor 8 (1853 Activities)
TLR7 Tclin Toll-like receptor 7 (2626 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 |
|---|
Calculated Properties
| Molecular Weight: 355.35 | Molecular Weight (Monoisotopic): 355.1281 | AlogP: 1.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 117.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.50 | CX Basic pKa: 3.39 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: 0.73 |
References
| 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
Source(1):