| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4646378
Max Phase: Preclinical
Molecular Formula: C14H23ClN6O3
Molecular Weight: 322.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl
Standard InChI: InChI=1S/C14H22N6O3.ClH/c1-22-6-7-23-13-18-11(15)10-12(19-13)20(14(21)17-10)8-9-2-4-16-5-3-9;/h9,16H,2-8H2,1H3,(H,17,21)(H2,15,18,19);1H
Standard InChI Key: UNPHQOJSQHJQPH-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 8 1853 Activities
Toll-like receptor 3 331 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Toll-like receptor 9 943 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Toll-like receptor 7 2626 Activities
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TLR7 and TLR8 121 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 322.37 | Molecular Weight (Monoisotopic): 322.1753 | AlogP: -0.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.08 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.34 | CX Basic pKa: 10.35 | CX LogP: 0.10 | CX LogD: -2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.75 |
References
| 1. Bazin HG, Bess LS, Livesay MT, Li Y, Cybulski V, Miller SM, Johnson DA, Evans JT.. (2020) Optimization of 8-oxoadenines with toll-like-receptor 7 and 8 activity., 30 (6): [PMID:32001135] [10.1016/j.bmcl.2020.126984] |
Source
Source(1):