| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3311521
Max Phase: Preclinical
Molecular Formula: C29H35NO14S
Molecular Weight: 653.66
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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C29H35NO14S/c1-14-6-8-17(9-7-14)45(38,39)30-27-16(10-15-4-2-3-5-18(15)41-27)13-40-28-25(37)23(35)26(20(12-32)43-28)44-29-24(36)22(34)21(33)19(11-31)42-29/h2-10,19-26,28-29,31-37H,11-13H2,1H3/b30-27-/t19-,20-,21+,22+,23-,24-,25-,26-,28-,29+/m1/s1
Standard InChI Key: BUDRBKDVTWJHME-OZRPTZGMSA-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
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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: 653.66 | Molecular Weight (Monoisotopic): 653.1778 | AlogP: -1.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 238.17 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.94 | CX Basic pKa: | CX LogP: -0.97 | CX LogD: -0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.13 | Np Likeness Score: 0.53 |
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):