| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA438361
Max Phase: Preclinical
Molecular Formula: C8H13NO4S
Molecular Weight: 219.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2S1
Standard InChI: InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8+/m1/s1
Standard InChI Key: DRHXTSWSUAJOJZ-PVFLNQBWSA-N
Associated Targets(non-human)
Endo-beta-N-acetylglucosaminidase 4 Activities
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: 219.26 | Molecular Weight (Monoisotopic): 219.0565 | AlogP: -1.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 82.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 2.29 | CX LogP: -1.37 | CX LogD: -1.37 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.52 | Np Likeness Score: 1.05 |
References
| 1. Li B, Takegawa K, Suzuki T, Yamamoto K, Wang LX.. (2008) Synthesis and inhibitory activity of oligosaccharide thiazolines as a class of mechanism-based inhibitors for endo-beta-N-acetylglucosaminidases., 16 (8): [PMID:18304822] [10.1016/j.bmc.2008.02.032] |
Source
Source(1):