| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3116320
Max Phase: Preclinical
Molecular Formula: C21H28N4O3
Molecular Weight: 384.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
Standard InChI: InChI=1S/C21H28N4O3/c1-5-6-7-8-16-24-17-18(25(16)12-21(2,3)27)14-10-9-13(20(26)28-4)11-15(14)23-19(17)22/h9-11,27H,5-8,12H2,1-4H3,(H2,22,23)
Standard InChI Key: GLQTVAWDQNPURO-UHFFFAOYSA-N
Associated Targets(Human)
TLR7 and TLR8 121 Activities
Toll-like receptor 8 1853 Activities
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Toll-like receptor 7 2626 Activities
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Associated Targets(non-human)
TLR7 and TLR8 70 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: Small molecule | 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 |
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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: 384.48 | Molecular Weight (Monoisotopic): 384.2161 | AlogP: 3.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.26 | 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: 4.06 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.48 |
References
| 1. Schiaffo CE, Shi C, Xiong Z, Olin M, Ohlfest JR, Aldrich CC, Ferguson DM.. (2014) Structure-activity relationship analysis of imidazoquinolines with Toll-like receptors 7 and 8 selectivity and enhanced cytokine induction., 57 (2): [PMID:24383475] [10.1021/jm4004957] |
Source
Source(1):