| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA596003
Max Phase: Preclinical
Molecular Formula: C14H26O8S
Molecular Weight: 354.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)O[C@H]1O[C@H](CO)[C@H](S[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1O
Standard InChI: InChI=1S/C14H26O8S/c1-6(2)21-13-7(16)3-10(9(4-15)22-13)23-14-12(19)11(18)8(17)5-20-14/h6-19H,3-5H2,1-2H3/t7-,8+,9+,10+,11-,12+,13-,14-/m0/s1
Standard InChI Key: VEMLOLXADZNJCR-MCGOYEIQSA-N
Associated Targets(non-human)
Beta-xylosidase 36 Activities
Beta-galactosidase 1278 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.42 | Molecular Weight (Monoisotopic): 354.1348 | AlogP: -1.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.84 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.48 | CX Basic pKa: | CX LogP: -1.54 | CX LogD: -1.54 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.40 | Np Likeness Score: 1.36 |
References
| 1. Cagnoni AJ, Uhrig ML, Varela O.. (2009) Synthesis of pentopyranosyl-containing thiodisaccharides. Inhibitory activity against beta-glycosidases., 17 (17): [PMID:19674908] [10.1016/j.bmc.2009.07.055] |
Source
Source(1):