| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3311523
Max Phase: Preclinical
Molecular Formula: C26H29NO10S
Molecular Weight: 547.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O
Standard InChI: InChI=1S/C26H29NO10S/c1-15-8-10-19(11-9-15)38(31,32)27-25-18(12-17-6-4-5-7-20(17)36-25)14-34-23-22(30)21(13-28)37-26(33-3)24(23)35-16(2)29/h4-12,21-24,26,28,30H,13-14H2,1-3H3/b27-25-/t21-,22+,23+,24-,26+/m1/s1
Standard InChI Key: VFWPCBBUJMZACS-IEDABOLISA-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
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Galectin-9 186 Activities
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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: 547.58 | Molecular Weight (Monoisotopic): 547.1512 | AlogP: 1.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 154.09 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.03 | CX Basic pKa: | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: 0.46 |
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):