| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272402
Max Phase: Preclinical
Molecular Formula: C25H29N5O
Molecular Weight: 415.54
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc(NCc3ccc(OC)cc3)cc2n1Cc1ccccc1
Standard InChI: InChI=1S/C25H29N5O/c1-3-4-10-23-29-24-21(30(23)17-19-8-6-5-7-9-19)15-22(28-25(24)26)27-16-18-11-13-20(31-2)14-12-18/h5-9,11-15H,3-4,10,16-17H2,1-2H3,(H3,26,27,28)
Standard InChI Key: RUWYZHGVEFGQQY-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: 415.54 | Molecular Weight (Monoisotopic): 415.2372 | AlogP: 5.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 5.10 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.06 |
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):