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ID: ALA5208495
Max Phase: Preclinical
Molecular Formula: C19H25N5O2S
Molecular Weight: 387.51
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccccc3)CC2C)s1
Standard InChI: InChI=1S/C19H25N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)
Standard InChI Key: GKJRKKLZXGMRJW-UHFFFAOYSA-N
Associated Targets(Human)
Bifunctional protein NCOAT 460 Activities
Hexosaminidase D 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
HT-22 3261 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: | 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: 387.51 | Molecular Weight (Monoisotopic): 387.1729 | AlogP: 2.25 | #Rotatable Bonds: 6 |
| 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: 1.80 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -2.23 |
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):