| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745577
Max Phase: Preclinical
Molecular Formula: C16H19FO9
Molecular Weight: 374.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)Oc2ccc(F)cc2)[C@H]1O
Standard InChI: InChI=1S/C16H19FO9/c1-23-16-14(22)15(13(21)10(7-18)25-16)26-12(20)6-11(19)24-9-4-2-8(17)3-5-9/h2-5,10,13-16,18,21-22H,6-7H2,1H3/t10-,13+,14-,15+,16-/m1/s1
Standard InChI Key: KXQOBEYUIZUVPL-NFWSPEMXSA-N
Associated Targets(Human)
Galectin-8 303 Activities
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: 374.32 | Molecular Weight (Monoisotopic): 374.1013 | AlogP: -0.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 131.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: | CX LogP: -0.01 | CX LogD: -0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: 1.23 |
References
| 1. Patel B,Kishor C,Houston TA,Shatz-Azoulay H,Zick Y,Vinik Y,Blanchard H. (2020) Rational Design and Synthesis of Methyl-β-d-galactomalonyl Phenyl Esters as Potent Galectin-8N Antagonists., 63 (20.0): [PMID:32809817] [10.1021/acs.jmedchem.0c00602] |
Source
Source(1):