| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272702
Max Phase: Preclinical
Molecular Formula: C36H50N6O5
Molecular Weight: 646.83
Associated Items:
Representations
Canonical SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCCN1CCOCC1)Cc1cccc(OC(C)(C)C(=O)OC)c1
Standard InChI: InChI=1S/C36H50N6O5/c1-36(2,35(43)45-4)47-28-12-9-11-27(25-28)26-41(18-10-17-40-20-23-46-24-21-40)16-7-8-19-42-31(15-22-44-3)39-32-33(42)29-13-5-6-14-30(29)38-34(32)37/h5-6,9,11-14,25H,7-8,10,15-24,26H2,1-4H3,(H2,37,38)
Standard InChI Key: URWCJXUFUIUVIE-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: 646.83 | Molecular Weight (Monoisotopic): 646.3843 | AlogP: 4.69 | #Rotatable Bonds: 17 |
| Polar Surface Area: 117.20 | Molecular Species: BASE | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 4.24 | CX LogD: 2.26 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.13 | Np Likeness Score: -1.19 |
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):