| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4646933
Max Phase: Preclinical
Molecular Formula: C18H24N4O
Molecular Weight: 312.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3cc(O)ccc3c2n1CC(C)C
Standard InChI: InChI=1S/C18H24N4O/c1-4-5-6-15-21-16-17(22(15)10-11(2)3)13-8-7-12(23)9-14(13)20-18(16)19/h7-9,11,23H,4-6,10H2,1-3H3,(H2,19,20)
Standard InChI Key: PYPCPBDCDWVNSI-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 7 2626 Activities
Toll-like receptor 8 1853 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: 312.42 | Molecular Weight (Monoisotopic): 312.1950 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 5.27 | CX LogP: 4.06 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.52 |
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):