| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267123
Max Phase: Preclinical
Molecular Formula: C27H41N5O3
Molecular Weight: 483.66
Associated Items:
Representations
Canonical SMILES: CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1OC
Standard InChI: InChI=1S/C27H41N5O3/c1-4-5-12-29-26-23(20(2)30-27(28)31-26)19-22-11-10-21(17-24(22)34-3)18-25(33)35-16-9-8-15-32-13-6-7-14-32/h10-11,17H,4-9,12-16,18-19H2,1-3H3,(H3,28,29,30,31)
Standard InChI Key: GBXARUMXIOCKEG-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 7 2626 Activities
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 |
|---|
Properties
| Molecular Weight: 483.66 | Molecular Weight (Monoisotopic): 483.3209 | AlogP: 4.14 | #Rotatable Bonds: 14 |
| Polar Surface Area: 102.60 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.99 | CX LogP: 4.14 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.81 |
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):