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ID: ALA5207537
Max Phase: Preclinical
Molecular Formula: C26H31N5O2S
Molecular Weight: 477.63
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cc4ccccc4)cc3)CC2C)s1
Standard InChI: InChI=1S/C26H31N5O2S/c1-19-16-30(12-13-31(19)17-24-15-27-26(34-24)28-20(2)32)18-25(33)29-23-10-8-22(9-11-23)14-21-6-4-3-5-7-21/h3-11,15,19H,12-14,16-18H2,1-2H3,(H,29,33)(H,27,28,32)
Standard InChI Key: ZZZKYISFJDITPS-UHFFFAOYSA-N
Associated Targets(Human)
Bifunctional protein NCOAT 460 Activities
Hexosaminidase D 11 Activities
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Associated Targets(non-human)
HT-22 3261 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 477.63 | Molecular Weight (Monoisotopic): 477.2198 | AlogP: 3.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 5.89 | CX LogP: 3.90 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -1.79 |
References
| 1. Li X, Han J, Bujaranipalli S, He J, Kim EY, Kim H, Im JH, Cho WJ.. (2022) Structure-based discovery and development of novel O-GlcNAcase inhibitors for the treatment of Alzheimer's disease., 238 [PMID:35588599] [10.1016/j.ejmech.2022.114444] |
Source
Source(1):