| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5178544
Max Phase: Preclinical
Molecular Formula: C25H35N7O3S
Molecular Weight: 513.67
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2C)s1
Standard InChI: InChI=1S/C25H35N7O3S/c1-18-15-29(8-9-32(18)16-23-14-26-25(36-23)27-19(2)33)17-24(35)28-21-4-6-22(7-5-21)31-12-10-30(11-13-31)20(3)34/h4-7,14,18H,8-13,15-17H2,1-3H3,(H,28,35)(H,26,27,33)
Standard InChI Key: FFRFPWFNEJVXIQ-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: 513.67 | Molecular Weight (Monoisotopic): 513.2522 | AlogP: 1.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 5.92 | CX LogP: 0.99 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.58 | Np Likeness Score: -2.18 |
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):