| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA260584
Max Phase: Preclinical
Molecular Formula: C14H23NO9S
Molecular Weight: 381.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](CO)O[C@H]2S1
Standard InChI: InChI=1S/C14H23NO9S/c1-4-15-7-9(19)12(6(3-17)23-14(7)25-4)24-13-11(21)10(20)8(18)5(2-16)22-13/h5-14,16-21H,2-3H2,1H3/t5-,6-,7-,8-,9-,10+,11+,12-,13+,14+/m1/s1
Standard InChI Key: KKDNACMRNFMINZ-MSKDZHJNSA-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: 381.40 | Molecular Weight (Monoisotopic): 381.1094 | AlogP: -3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 161.43 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 2.17 | CX LogP: -3.14 | CX LogD: -3.14 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: 1.55 |
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):