| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272439
Max Phase: Preclinical
Molecular Formula: C31H40N6O5
Molecular Weight: 576.70
Associated Items:
Representations
Canonical SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCO
Standard InChI: InChI=1S/C31H40N6O5/c1-35(16-17-38)21-27(39)36(20-23-11-9-22(10-12-23)19-28(40)42-3)14-6-15-37-26(13-18-41-2)34-29-30(37)24-7-4-5-8-25(24)33-31(29)32/h4-5,7-12,38H,6,13-21H2,1-3H3,(H2,32,33)
Standard InChI Key: ILBUXURHSVQYFN-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: 576.70 | Molecular Weight (Monoisotopic): 576.3060 | AlogP: 2.41 | #Rotatable Bonds: 15 |
| Polar Surface Area: 136.04 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.27 | CX LogP: 1.61 | CX LogD: 1.36 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -1.15 |
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):