| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272068
Max Phase: Preclinical
Molecular Formula: C32H40N6O4
Molecular Weight: 572.71
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCOCC1
Standard InChI: InChI=1S/C32H40N6O4/c1-3-4-13-27-35-29-30(25-11-5-6-12-26(25)34-31(29)33)38(27)15-8-14-37(28(39)22-36-16-18-42-19-17-36)21-23-9-7-10-24(20-23)32(40)41-2/h5-7,9-12,20H,3-4,8,13-19,21-22H2,1-2H3,(H2,33,34)
Standard InChI Key: RUJLNLDUBFNGHF-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: 572.71 | Molecular Weight (Monoisotopic): 572.3111 | AlogP: 4.05 | #Rotatable Bonds: 12 |
| 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: 5.75 | CX LogP: 3.83 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: -1.52 |
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):