| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385935
Max Phase: Preclinical
Molecular Formula: C23H22N2O3S
Molecular Weight: 406.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(SCCNCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
Standard InChI: InChI=1S/C23H22N2O3S/c1-28-17-8-10-18(11-9-17)29-15-13-24-12-14-25-22(26)19-6-2-4-16-5-3-7-20(21(16)19)23(25)27/h2-11,24H,12-15H2,1H3
Standard InChI Key: DUYWDESTXRBKCT-UHFFFAOYSA-N
Associated Targets(Human)
Beta-N-acetyl-D-hexosaminidase-A/B 71 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: 406.51 | Molecular Weight (Monoisotopic): 406.1351 | AlogP: 3.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.64 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 3.55 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -1.05 |
References
| 1. Guo P, Chen Q, Liu T, Xu L, Yang Q, Qian X.. (2013) Development of Unsymmetrical Dyads As Potent Noncarbohydrate-Based Inhibitors against Human β-N-Acetyl-d-hexosaminidase., 4 (6): [PMID:24900704] [10.1021/ml300475m] |
Source
Source(1):