| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA367122
Max Phase: Preclinical
Molecular Formula: C13H22N4O6S
Molecular Weight: 362.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC1OC(CO)C(O)C(n2cc(C(=O)NCCCO)nn2)C1O
Standard InChI: InChI=1S/C13H22N4O6S/c1-24-13-11(21)9(10(20)8(6-19)23-13)17-5-7(15-16-17)12(22)14-3-2-4-18/h5,8-11,13,18-21H,2-4,6H2,1H3,(H,14,22)
Standard InChI Key: OGNFFQFAUMNVIJ-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: 362.41 | Molecular Weight (Monoisotopic): 362.1260 | AlogP: -2.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.96 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: | CX LogP: -2.21 | CX LogD: -2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: -0.40 |
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):