| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4061670
Max Phase: Preclinical
Molecular Formula: C21H34O11S
Molecular Weight: 494.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1C[C@H](OC(=O)C(C)(C)C)[C@@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)OC
Standard InChI: InChI=1S/C21H34O11S/c1-21(2,3)20(28)32-11-6-9(17(26)29-4)10(18(27)30-5)7-13(11)33-19-16(25)15(24)14(23)12(8-22)31-19/h9-16,19,22-25H,6-8H2,1-5H3/t9-,10-,11-,12+,13-,14+,15-,16-,19+/m0/s1
Standard InChI Key: KFFDSWJHWJRWAG-ASIKHKNJSA-N
Associated Targets(Human)
CD209 antigen 101 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: 494.56 | Molecular Weight (Monoisotopic): 494.1822 | AlogP: -0.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 169.05 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.48 | CX Basic pKa: | CX LogP: -0.16 | CX LogD: -0.16 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: 0.93 |
References
| 1. Tamburrini A, Achilli S, Vasile F, Sattin S, Vivès C, Colombo C, Fieschi F, Bernardi A.. (2017) Facile access to pseudo-thio-1,2-dimannoside, a new glycomimetic DC-SIGN antagonist., 25 (19): [PMID:28389114] [10.1016/j.bmc.2017.03.046] |
Source
Source(1):