| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641702
Max Phase: Preclinical
Molecular Formula: C28H38N6O14
Molecular Weight: 682.64
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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc3)c2n1
Standard InChI: InChI=1S/C28H38N6O14/c1-44-6-7-45-27-31-22(29)15-23(32-27)34(28(43)30-15)8-11-2-4-12(5-3-11)24(42)33-25-19(40)18(39)21(14(10-36)46-25)48-26-20(41)17(38)16(37)13(9-35)47-26/h2-5,13-14,16-21,25-26,35-41H,6-10H2,1H3,(H,30,43)(H,33,42)(H2,29,31,32)/t13-,14-,16+,17+,18-,19-,20-,21-,25?,26+/m1/s1
Standard InChI Key: JBAXVFHKCUHXIC-NVHWJPCESA-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: 682.64 | Molecular Weight (Monoisotopic): 682.2446 | AlogP: -4.46 | #Rotatable Bonds: 12 |
| Polar Surface Area: 306.71 | Molecular Species: NEUTRAL | HBA: 19 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.39 | CX Basic pKa: 3.37 | CX LogP: -2.84 | CX LogD: -2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.08 | Np Likeness Score: 0.39 |
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):