| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272350
Max Phase: Preclinical
Molecular Formula: C30H38N6O3
Molecular Weight: 530.67
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(C)C
Standard InChI: InChI=1S/C30H38N6O3/c1-5-6-15-25-33-27-28(23-13-7-8-14-24(23)32-29(27)31)36(25)17-10-16-35(26(37)20-34(2)3)19-21-11-9-12-22(18-21)30(38)39-4/h7-9,11-14,18H,5-6,10,15-17,19-20H2,1-4H3,(H2,31,32)
Standard InChI Key: VNGSKBPMJPNNHX-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: 530.67 | Molecular Weight (Monoisotopic): 530.3005 | AlogP: 4.28 | #Rotatable Bonds: 12 |
| Polar Surface Area: 106.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 4.04 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -1.27 |
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):