| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2424781
Max Phase: Preclinical
Molecular Formula: C21H28N6O2
Molecular Weight: 396.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
Standard InChI: InChI=1S/C21H28N6O2/c1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,28)(H2,22,24,25)
Standard InChI Key: JYMHIOKXCNJLDK-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 7 2626 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 396.50 | Molecular Weight (Monoisotopic): 396.2274 | AlogP: 2.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.06 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 9.19 | CX LogP: 3.54 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.02 |
References
| 1. Roethle PA, McFadden RM, Yang H, Hrvatin P, Hui H, Graupe M, Gallagher B, Chao J, Hesselgesser J, Duatschek P, Zheng J, Lu B, Tumas DB, Perry J, Halcomb RL.. (2013) Identification and optimization of pteridinone Toll-like receptor 7 (TLR7) agonists for the oral treatment of viral hepatitis., 56 (18): [PMID:23961878] [10.1021/jm400815m] |
Source
Source(1):