| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645443
Max Phase: Preclinical
Molecular Formula: C18H21N5O2
Molecular Weight: 339.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOCc1nc2c(N)nc3cc(C#N)ccc3c2n1CC(C)(C)O
Standard InChI: InChI=1S/C18H21N5O2/c1-4-25-9-14-22-15-16(23(14)10-18(2,3)24)12-6-5-11(8-19)7-13(12)21-17(15)20/h5-7,24H,4,9-10H2,1-3H3,(H2,20,21)
Standard InChI Key: ZGJAPHADBJAWID-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 |
|---|
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: 339.40 | Molecular Weight (Monoisotopic): 339.1695 | AlogP: 2.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.98 | 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: 2.76 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.91 |
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):