| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA403748
Max Phase: Preclinical
Molecular Formula: C11H17F3N2O6S
Molecular Weight: 248.30
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(CN)S1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C9H16N2O4S.C2HF3O2/c1-4-11-8-7(14)6(13)5(2-12)15-9(8,3-10)16-4;3-2(4,5)1(6)7/h5-8,12-14H,2-3,10H2,1H3;(H,6,7)/t5-,6+,7+,8-,9-;/m1./s1
Standard InChI Key: NWGJDSIJYGWBSU-JRSVCXIZSA-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: 248.30 | Molecular Weight (Monoisotopic): 248.0831 | AlogP: -1.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 108.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 7.96 | CX LogP: -1.86 | CX LogD: -2.52 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.46 | Np Likeness Score: 1.26 |
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):