| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA255693
Max Phase: Preclinical
Molecular Formula: C14H24N2O6S
Molecular Weight: 348.42
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@]2(CNC(=O)OC(C)(C)C)S1
Standard InChI: InChI=1S/C14H24N2O6S/c1-7-16-11-10(19)9(18)8(5-17)21-14(11,23-7)6-15-12(20)22-13(2,3)4/h8-11,17-19H,5-6H2,1-4H3,(H,15,20)/t8-,9+,10+,11-,14-/m1/s1
Standard InChI Key: TWFOKPIOHHZVPP-ZZPVQSCKSA-N
Associated Targets(non-human)
B-N-acetylhexosaminidase 7 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: 348.42 | Molecular Weight (Monoisotopic): 348.1355 | AlogP: -0.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: 2.24 | CX LogP: -0.36 | CX LogD: -0.36 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: 0.47 |
References
| 1. Amorelli B, Yang C, Rempel B, Withers SG, Knapp S.. (2008) N-Acetylhexosaminidase inhibitory properties of C-1 homologated GlcNAc- and GalNAc-thiazolines., 18 (9): [PMID:18406613] [10.1016/j.bmcl.2008.03.067] |
Source
Source(1):