| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272344
Max Phase: Preclinical
Molecular Formula: C33H42N6O5
Molecular Weight: 602.74
Associated Items:
Representations
Canonical SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN1CCCCC1
Standard InChI: InChI=1S/C33H42N6O5/c1-42-19-14-28-36-31-32(26-12-4-5-13-27(26)35-33(31)34)39(28)18-9-17-38(29(40)22-37-15-6-3-7-16-37)21-24-10-8-11-25(20-24)44-23-30(41)43-2/h4-5,8,10-13,20H,3,6-7,9,14-19,21-23H2,1-2H3,(H2,34,35)
Standard InChI Key: LUEKAZMVPWTVDO-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: 602.74 | Molecular Weight (Monoisotopic): 602.3217 | AlogP: 3.81 | #Rotatable Bonds: 14 |
| 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: 7.79 | CX LogP: 2.83 | CX LogD: 2.29 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.21 | Np Likeness Score: -1.46 |
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):