| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267311
Max Phase: Preclinical
Molecular Formula: C35H46N6O5
Molecular Weight: 630.79
Associated Items:
Representations
Canonical SMILES: CCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCCC2)c1
Standard InChI: InChI=1S/C35H46N6O5/c1-4-39(2)23-31(42)40(22-25-11-9-14-27(21-25)45-24-32(43)46-26-12-5-6-13-26)18-10-19-41-30(17-20-44-3)38-33-34(41)28-15-7-8-16-29(28)37-35(33)36/h7-9,11,14-16,21,26H,4-6,10,12-13,17-20,22-24H2,1-3H3,(H2,36,37)
Standard InChI Key: JZSBYRWVIBJMEV-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: 630.79 | Molecular Weight (Monoisotopic): 630.3530 | AlogP: 4.59 | #Rotatable Bonds: 16 |
| Polar Surface Area: 125.04 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.78 | CX LogP: 3.69 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.18 | Np Likeness Score: -1.20 |
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):