ID: ALA5275885
Chembl Id: CHEMBL5275885
Max Phase: Preclinical
Molecular Formula: C20H17N3O2
Molecular Weight: 331.38
Associated Items:
Canonical SMILES: CCOC(=O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(N)C1
Standard InChI: InChI=1S/C20H17N3O2/c1-2-25-20(24)17-9-16-7-6-15(10-18(16)23-19(22)11-17)14-5-3-4-13(8-14)12-21/h3-10H,2,11H2,1H3,(H2,22,23)
Standard InChI Key: YHRYTTWRVKXODS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 331.38 | Molecular Weight (Monoisotopic): 331.1321 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.80 | CX LogP: 3.23 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.40 |
| 1. Patinote C, Karroum NB, Moarbess G, Cirnat N, Kassab I, Bonnet PA, Deleuze-Masquéfa C.. (2020) Agonist and antagonist ligands of toll-like receptors 7 and 8: Ingenious tools for therapeutic purposes., 193 [PMID:32203790] [10.1016/j.ejmech.2020.112238] |
| 2. 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] |
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