| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588244
Max Phase: Preclinical
Molecular Formula: C32H32Cl2O14S
Molecular Weight: 743.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccc(Cl)cc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4cc(Cl)ccc4oc3=O)[C@H]2O)[C@@H]1O
Standard InChI: InChI=1S/C32H32Cl2O14S/c33-17-1-3-19-13(7-17)5-15(29(41)45-19)11-43-27-23(37)21(9-35)47-31(25(27)39)49-32-26(40)28(24(38)22(10-36)48-32)44-12-16-6-14-8-18(34)2-4-20(14)46-30(16)42/h1-8,21-28,31-32,35-40H,9-12H2/t21-,22-,23+,24+,25-,26-,27+,28+,31+,32+/m1/s1
Standard InChI Key: BTNQLEWIFJCYPT-PBGHOUHASA-N
Associated Targets(Human)
Galectin-1 387 Activities
Galectin-3 545 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Associated Targets(non-human)
Galectin-7 4 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: Unknown | 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: 743.57 | Molecular Weight (Monoisotopic): 742.0890 | AlogP: 1.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 218.72 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.29 | CX Basic pKa: | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.13 | Np Likeness Score: 0.35 |
References
| 1. Rajput VK, MacKinnon A, Mandal S, Collins P, Blanchard H, Leffler H, Sethi T, Schambye H, Mukhopadhyay B, Nilsson UJ.. (2016) A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-glycan Interactions in a Pulmonary Fibrosis Model., 59 (17): [PMID:27500311] [10.1021/acs.jmedchem.6b00957] |
Source
Source(1):