| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2029100
Max Phase: Preclinical
Molecular Formula: C23H29NO10S
Molecular Weight: 511.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS[C@H]1O[C@@H](COC2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1O
Standard InChI: InChI=1S/C23H29NO10S/c1-35-23-16(26)14(24-20(30)12-7-6-10-4-2-3-5-11(10)8-12)15(25)13(33-23)9-32-22-19(29)17(27)18(28)21(31)34-22/h2-8,13-19,21-23,25-29,31H,9H2,1H3,(H,24,30)/t13-,14+,15-,16-,17+,18+,19+,21+,22?,23+/m0/s1
Standard InChI Key: UVWHHQCSXXLAOK-JZBTXTJUSA-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: 511.55 | Molecular Weight (Monoisotopic): 511.1512 | AlogP: -1.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 178.17 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.21 | CX Basic pKa: | CX LogP: -0.53 | CX LogD: -0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: 0.80 |
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):