| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644843
Max Phase: Preclinical
Molecular Formula: C18H23ClN4
Molecular Weight: 330.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)C
Standard InChI: InChI=1S/C18H23ClN4/c1-4-5-6-15-22-16-17(23(15)10-11(2)3)13-8-7-12(19)9-14(13)21-18(16)20/h7-9,11H,4-6,10H2,1-3H3,(H2,20,21)
Standard InChI Key: ULBCYOXDGLKLST-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 8 1853 Activities
Toll-like receptor 7 2626 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Toll-like receptor 7/8 156 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 330.86 | Molecular Weight (Monoisotopic): 330.1611 | AlogP: 4.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.22 | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.14 |
References
| 1. Hunt JR, Kleindl PA, Moulder KR, Prisinzano TE, Forrest ML.. (2020) Further exploration of the structure-activity relationship of imidazoquinolines; identification of potent C7-substituted imidazoquinolines., 30 (2): [PMID:31784317] [10.1016/j.bmcl.2019.126788] |
Source
Source(1):