| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272247
Max Phase: Preclinical
Molecular Formula: C33H43FN6O4
Molecular Weight: 606.74
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1F)C(=O)CN(C)C
Standard InChI: InChI=1S/C33H43FN6O4/c1-6-7-16-27-37-31-32(24-13-8-9-14-25(24)36-33(31)35)40(27)18-11-17-39(28(41)20-38(4)5)19-23-12-10-15-26(30(23)34)43-21-29(42)44-22(2)3/h8-10,12-15,22H,6-7,11,16-21H2,1-5H3,(H2,35,36)
Standard InChI Key: ZELFDJCJPVBCQM-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: 606.74 | Molecular Weight (Monoisotopic): 606.3330 | AlogP: 4.96 | #Rotatable Bonds: 15 |
| Polar Surface Area: 115.81 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 4.42 | CX LogD: 4.07 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.19 | Np Likeness Score: -1.35 |
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):