| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267249
Max Phase: Preclinical
Molecular Formula: C30H31N5
Molecular Weight: 461.61
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc(NCc3ccc(-c4ccccc4)cc3)cc2n1Cc1ccccc1
Standard InChI: InChI=1S/C30H31N5/c1-2-3-14-28-34-29-26(35(28)21-23-10-6-4-7-11-23)19-27(33-30(29)31)32-20-22-15-17-25(18-16-22)24-12-8-5-9-13-24/h4-13,15-19H,2-3,14,20-21H2,1H3,(H3,31,32,33)
Standard InChI Key: HZTMSGRSAXILDJ-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: 461.61 | Molecular Weight (Monoisotopic): 461.2579 | AlogP: 6.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 68.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 6.91 | CX LogD: 6.29 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -0.96 |
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):