| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266913
Max Phase: Preclinical
Molecular Formula: C36H47N7O4
Molecular Weight: 641.82
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC(C(=O)N(C)C)CC1
Standard InChI: InChI=1S/C36H47N7O4/c1-5-6-15-30-39-32-33(28-13-7-8-14-29(28)38-34(32)37)43(30)19-10-18-42(23-25-11-9-12-27(22-25)36(46)47-4)31(44)24-41-20-16-26(17-21-41)35(45)40(2)3/h7-9,11-14,22,26H,5-6,10,15-21,23-24H2,1-4H3,(H2,37,38)
Standard InChI Key: CFNSDIZGZSYDIN-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: 641.82 | Molecular Weight (Monoisotopic): 641.3690 | AlogP: 4.52 | #Rotatable Bonds: 13 |
| Polar Surface Area: 126.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.47 | CX LogP: 3.76 | CX LogD: 3.42 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.21 | Np Likeness Score: -1.48 |
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):