ID: ALA3322300
Chembl Id: CHEMBL3322300
Cas Number: 20408-97-3
PubChem CID: 88527
Product Number: S44328
Max Phase: Preclinical
Molecular Formula: C6H12O5S
Molecular Weight: 196.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
Standard InChI: InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
Standard InChI Key: IJJLRUSZMLMXCN-SLPGGIOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 196.22 | Molecular Weight (Monoisotopic): 196.0405 | AlogP: -2.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.55 | CX Basic pKa: ┄ | CX LogP: -2.61 | CX LogD: -2.62 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.25 | Np Likeness Score: 1.68 |
| 1. Parmenopoulou V, Kantsadi AL, Tsirkone VG, Chatzileontiadou DS, Manta S, Zographos SE, Molfeta C, Archontis G, Agius L, Hayes JM, Leonidas DD, Komiotis D.. (2014) Structure based inhibitor design targeting glycogen phosphorylase B. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines., 22 (17): [PMID:25092521] [10.1016/j.bmc.2014.06.058] |
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