| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA404356
Max Phase: Preclinical
Molecular Formula: C9H15NO4S
Molecular Weight: 233.29
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(C)S1
Standard InChI: InChI=1S/C9H15NO4S/c1-4-10-8-7(13)6(12)5(3-11)14-9(8,2)15-4/h5-8,11-13H,3H2,1-2H3/t5-,6-,7+,8-,9-/m1/s1
Standard InChI Key: XBDKLSWDZRHGCB-SYHAXYEDSA-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: 233.29 | Molecular Weight (Monoisotopic): 233.0722 | AlogP: -0.65 | #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: 12.80 | CX Basic pKa: 2.25 | CX LogP: -1.05 | CX LogD: -1.05 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: 1.36 |
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):