| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267507
Max Phase: Preclinical
Molecular Formula: C34H46N6O4
Molecular Weight: 602.78
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN(C)CC
Standard InChI: InChI=1S/C34H46N6O4/c1-6-8-17-29-37-32-33(27-15-9-10-16-28(27)36-34(32)35)40(29)19-12-18-39(30(41)22-38(5)7-2)21-25-13-11-14-26(20-25)43-23-31(42)44-24(3)4/h9-11,13-16,20,24H,6-8,12,17-19,21-23H2,1-5H3,(H2,35,36)
Standard InChI Key: DKGKVSCEFUAPND-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: 602.78 | Molecular Weight (Monoisotopic): 602.3581 | AlogP: 5.21 | #Rotatable Bonds: 16 |
| Polar Surface Area: 115.81 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.78 | CX LogP: 4.64 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: -1.49 |
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):