| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385938
Max Phase: Preclinical
Molecular Formula: C24H24N2O3S
Molecular Weight: 420.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(SCCCNCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
Standard InChI: InChI=1S/C24H24N2O3S/c1-29-18-9-11-19(12-10-18)30-16-4-13-25-14-15-26-23(27)20-7-2-5-17-6-3-8-21(22(17)20)24(26)28/h2-3,5-12,25H,4,13-16H2,1H3
Standard InChI Key: IESKRKFXBWNZPV-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: 420.53 | Molecular Weight (Monoisotopic): 420.1508 | AlogP: 4.22 | #Rotatable Bonds: 9 |
| 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: 9.57 | CX LogP: 3.77 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -1.02 |
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):