| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647035
Max Phase: Preclinical
Molecular Formula: C22H28N6O9
Molecular Weight: 520.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c2n1
Standard InChI: InChI=1S/C22H28N6O9/c1-35-6-7-36-21-25-17(23)13-18(26-21)28(22(34)24-13)8-10-2-4-11(5-3-10)19(33)27-20-16(32)15(31)14(30)12(9-29)37-20/h2-5,12,14-16,20,29-32H,6-9H2,1H3,(H,24,34)(H,27,33)(H2,23,25,26)/t12-,14-,15+,16+,20?/m1/s1
Standard InChI Key: QKAXNCJSCUTXKM-YMOCPUBESA-N
Associated Targets(non-human)
Toll-like receptor 7 174 Activities
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: 520.50 | Molecular Weight (Monoisotopic): 520.1918 | AlogP: -2.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 227.56 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 3.37 | CX LogP: -1.07 | CX LogD: -1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.15 | Np Likeness Score: -0.14 |
References
| 1. Baba A, Wakao M, Shinchi H, Chan M, Hayashi T, Yao S, Cottam HB, Carson DA, Suda Y.. (2020) Synthesis and immunostimulatory activity of sugar-conjugated TLR7 ligands., 30 (3): [PMID:31864800] [10.1016/j.bmcl.2019.126840] |
Source
Source(1):