ID: ALA5281596
Chembl Id: CHEMBL5281596
Max Phase: Preclinical
Molecular Formula: C8H15N5O
Molecular Weight: 197.24
Associated Items:
Canonical SMILES: CCCCNc1nc(N)nnc1OC
Standard InChI: InChI=1S/C8H15N5O/c1-3-4-5-10-6-7(14-2)12-13-8(9)11-6/h3-5H2,1-2H3,(H3,9,10,11,13)
Standard InChI Key: OSTPVHDXAPPYDI-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 |
|---|
| Molecular Weight: 197.24 | Molecular Weight (Monoisotopic): 197.1277 | AlogP: 0.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: -1.10 |
| 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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