| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272090
Max Phase: Preclinical
Molecular Formula: C12H18N4OS
Molecular Weight: 266.37
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](CO)Nc1nc(N)nc2ccsc12
Standard InChI: InChI=1S/C12H18N4OS/c1-2-3-4-8(7-17)14-11-10-9(5-6-18-10)15-12(13)16-11/h5-6,8,17H,2-4,7H2,1H3,(H3,13,14,15,16)/t8-/m0/s1
Standard InChI Key: BKSPXAGJNHITIS-QMMMGPOBSA-N
Associated Targets(Human)
Toll-like receptor 7 2626 Activities
Toll-like receptor 8 1853 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 266.37 | Molecular Weight (Monoisotopic): 266.1201 | AlogP: 2.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.10 | CX LogP: 2.37 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.99 |
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):