| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281802
Max Phase: Preclinical
Molecular Formula: C22H31N7O
Molecular Weight: 409.54
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2cc(N(C(=O)NCCCn3cncc3C)C3CCN(C)CC3)ccc12
Standard InChI: InChI=1S/C22H31N7O/c1-16-14-23-15-28(16)10-4-9-24-22(30)29(18-7-11-27(3)12-8-18)19-5-6-20-17(2)25-26-21(20)13-19/h5-6,13-15,18H,4,7-12H2,1-3H3,(H,24,30)(H,25,26)
Standard InChI Key: LYQHVVGFRKRTBI-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: 409.54 | Molecular Weight (Monoisotopic): 409.2590 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 0.61 | CX LogD: -0.49 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.59 |
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):