ID: ALA5273911
Chembl Id: CHEMBL5273911
Max Phase: Preclinical
Molecular Formula: C13H18N6O
Molecular Weight: 274.33
Associated Items:
Canonical SMILES: CCCCNc1nc(N)nnc1OCc1ccccn1
Standard InChI: InChI=1S/C13H18N6O/c1-2-3-7-16-11-12(18-19-13(14)17-11)20-9-10-6-4-5-8-15-10/h4-6,8H,2-3,7,9H2,1H3,(H3,14,16,17,19)
Standard InChI Key: YLZYPGBNYJYXCP-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 274.33 | Molecular Weight (Monoisotopic): 274.1542 | AlogP: 1.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.98 | CX LogP: 1.34 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.67 |
| 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] |
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