| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3358417
Max Phase: Preclinical
Molecular Formula: C17H21N3OS
Molecular Weight: 315.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
Standard InChI: InChI=1S/C17H21N3OS/c1-13(21)19-17-18-11-16(22-17)12-20-9-7-15(8-10-20)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,18,19,21)
Standard InChI Key: ZTUPUNKLDDKVAZ-UHFFFAOYSA-N
Associated Targets(Human)
Bifunctional protein NCOAT 460 Activities
Associated Targets(non-human)
Protein O-GlcNAcase 31 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 315.44 | Molecular Weight (Monoisotopic): 315.1405 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.15 | CX Basic pKa: 7.43 | CX LogP: 2.48 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -1.80 |
References
| 1. Abdel-Magid AF.. (2014) Inhibition of O-GlcNAcase (OGA): A Potential Therapeutic Target to Treat Alzheimer's Disease., 5 (12): [PMID:25516783] [10.1021/ml500450c] |
Source
Source(1):