| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385937
Max Phase: Preclinical
Molecular Formula: C24H24N2O4
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(OCCCNCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
Standard InChI: InChI=1S/C24H24N2O4/c1-29-18-8-4-9-19(16-18)30-15-5-12-25-13-14-26-23(27)20-10-2-6-17-7-3-11-21(22(17)20)24(26)28/h2-4,6-11,16,25H,5,12-15H2,1H3
Standard InChI Key: NVNJXBGRRTWXBO-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: 404.47 | Molecular Weight (Monoisotopic): 404.1736 | AlogP: 3.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.87 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 3.09 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.79 |
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):