| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272563
Max Phase: Preclinical
Molecular Formula: C33H45N7O5
Molecular Weight: 619.77
Associated Items:
Representations
Canonical SMILES: CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN(C)C)c1
Standard InChI: InChI=1S/C33H45N7O5/c1-5-44-29(41)23-45-25-12-10-11-24(21-25)22-39(33(42)35-16-19-38(2)3)17-8-9-18-40-28(15-20-43-4)37-30-31(40)26-13-6-7-14-27(26)36-32(30)34/h6-7,10-14,21H,5,8-9,15-20,22-23H2,1-4H3,(H2,34,36)(H,35,42)
Standard InChI Key: DFCBKOSBZIEZHF-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: 619.77 | Molecular Weight (Monoisotopic): 619.3482 | AlogP: 3.85 | #Rotatable Bonds: 17 |
| Polar Surface Area: 137.07 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 2.87 | CX LogD: 1.73 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.13 | Np Likeness Score: -1.40 |
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):