| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3311520
Max Phase: Preclinical
Molecular Formula: C23H25NO9S
Molecular Weight: 491.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)/N=c2\oc3ccccc3cc2CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C23H25NO9S/c1-13-6-8-16(9-7-13)34(29,30)24-22-15(10-14-4-2-3-5-17(14)32-22)12-31-23-21(28)20(27)19(26)18(11-25)33-23/h2-10,18-21,23,25-28H,11-12H2,1H3/b24-22-/t18-,19+,20+,21-,23-/m1/s1
Standard InChI Key: WHLOALHJFFSNRS-VSDJSXMLSA-N
Associated Targets(Human)
Galectin-1 387 Activities
Galectin-3 545 Activities
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Galectin-7 120 Activities
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Galectin-8 303 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Galectin-9 186 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 491.52 | Molecular Weight (Monoisotopic): 491.1250 | AlogP: 0.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 159.02 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: 0.24 |
References
| 1. Rajput VK, Leffler H, Nilsson UJ, Mukhopadhyay B.. (2014) Synthesis and evaluation of iminocoumaryl and coumaryl derivatized glycosides as galectin antagonists., 24 (15): [PMID:24973029] [10.1016/j.bmcl.2014.05.063] |
Source
Source(1):