| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA176237
Max Phase: Preclinical
Molecular Formula: C16H27N5O6S
Molecular Weight: 417.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC1OC(CO)C(O)C(n2cc(C(=O)NCCN3CCOCC3)nn2)C1O
Standard InChI: InChI=1S/C16H27N5O6S/c1-28-16-14(24)12(13(23)11(9-22)27-16)21-8-10(18-19-21)15(25)17-2-3-20-4-6-26-7-5-20/h8,11-14,16,22-24H,2-7,9H2,1H3,(H,17,25)
Standard InChI Key: ZDQUEPDNMYMYGB-UHFFFAOYSA-N
Associated Targets(non-human)
Galectin-3 98 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: 417.49 | Molecular Weight (Monoisotopic): 417.1682 | AlogP: -2.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.20 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 5.78 | CX LogP: -1.78 | CX LogD: -1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -1.04 |
References
| 1. Salameh BA, Leffler H, Nilsson UJ.. (2005) 3-(1,2,3-Triazol-1-yl)-1-thio-galactosides as small, efficient, and hydrolytically stable inhibitors of galectin-3., 15 (14): [PMID:15963723] [10.1016/j.bmcl.2005.05.084] |
Source
Source(1):