| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268178
Max Phase: Preclinical
Molecular Formula: C22H25N7O
Molecular Weight: 403.49
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2cc(N(Cc3cccnc3)C(=O)NCCCn3cncc3C)ccc12
Standard InChI: InChI=1S/C22H25N7O/c1-16-12-24-15-28(16)10-4-9-25-22(30)29(14-18-5-3-8-23-13-18)19-6-7-20-17(2)26-27-21(20)11-19/h3,5-8,11-13,15H,4,9-10,14H2,1-2H3,(H,25,30)(H,26,27)
Standard InChI Key: QRTXXANHKUHBCX-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: 403.49 | Molecular Weight (Monoisotopic): 403.2121 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.73 | 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: 7.33 | CX LogP: 1.09 | CX LogD: 0.91 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.86 |
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):