| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267390
Max Phase: Preclinical
Molecular Formula: C34H56N8O3
Molecular Weight: 624.88
Associated Items:
Representations
Canonical SMILES: CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(CCCN(C)C)CC1
Standard InChI: InChI=1S/C34H56N8O3/c1-6-7-8-15-36-33-30(27(2)37-34(35)38-33)14-10-18-42(25-29-13-9-12-28(23-29)24-32(44)45-5)31(43)26-41-21-19-40(20-22-41)17-11-16-39(3)4/h9,12-13,23H,6-8,10-11,14-22,24-26H2,1-5H3,(H3,35,36,37,38)
Standard InChI Key: NZSFSXGQJZXQJW-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: 624.88 | Molecular Weight (Monoisotopic): 624.4475 | AlogP: 3.22 | #Rotatable Bonds: 19 |
| Polar Surface Area: 120.16 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 3.09 | CX LogD: 0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: -1.27 |
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):