| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275966
Max Phase: Preclinical
Molecular Formula: C22H23FN6O
Molecular Weight: 406.46
Associated Items:
Representations
Canonical SMILES: Cc1cncn1CCCNC(=O)N(Cc1ccc(F)cc1)c1ccc2cn[nH]c2c1
Standard InChI: InChI=1S/C22H23FN6O/c1-16-12-24-15-28(16)10-2-9-25-22(30)29(14-17-3-6-19(23)7-4-17)20-8-5-18-13-26-27-21(18)11-20/h3-8,11-13,15H,2,9-10,14H2,1H3,(H,25,30)(H,26,27)
Standard InChI Key: FXJXTTAQKCAFJX-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminyl-peptide cyclotransferase 1121 Activities
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 |
|---|
Properties
| Molecular Weight: 406.46 | Molecular Weight (Monoisotopic): 406.1917 | AlogP: 4.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 7.33 | CX LogP: 2.32 | CX LogD: 2.14 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -2.08 |
References
| 1. Van Manh N, Hoang VH, Ngo VTH, Kang S, Jeong JJ, Ha HJ, Kim H, Kim YH, Ann J, Lee J.. (2022) Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents., 244 [PMID:36265279] [10.1016/j.ejmech.2022.114837] |
Source
Source(1):