| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1818307
Max Phase: Preclinical
Molecular Formula: C16H17N4NaO8S3
Molecular Weight: 490.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)([O-])OCc1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](Sc3nc4ccccc4s3)[C@@H]2O)nn1.[Na+]
Standard InChI: InChI=1S/C16H18N4O8S3.Na/c21-6-10-13(22)12(20-5-8(18-19-20)7-27-31(24,25)26)14(23)15(28-10)30-16-17-9-3-1-2-4-11(9)29-16;/h1-5,10,12-15,21-23H,6-7H2,(H,24,25,26);/q;+1/p-1/t10-,12+,13+,14-,15+;/m1./s1
Standard InChI Key: LNPUSSLAYSMYPF-TULOUXPUSA-M
Associated Targets(Human)
Galectin-9 186 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: 490.54 | Molecular Weight (Monoisotopic): 490.0287 | AlogP: -0.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 177.12 | Molecular Species: ACID | HBA: 13 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.23 | CX Basic pKa: 0.90 | CX LogP: -1.78 | CX LogD: -1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.47 |
References
| 1. Giguère D, André S, Bonin MA, Bellefleur MA, Provencal A, Cloutier P, Pucci B, Roy R, Gabius HJ.. (2011) Inhibitory potential of chemical substitutions at bioinspired sites of β-D-galactopyranose on neoglycoprotein/cell surface binding of two classes of medically relevant lectins., 19 (10): [PMID:21524586] [10.1016/j.bmc.2011.03.022] |
Source
Source(1):