| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276086
Max Phase: Preclinical
Molecular Formula: C17H22N6O
Molecular Weight: 326.40
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c2cc(NC(=O)NCCCn3cncc3C)ccc12
Standard InChI: InChI=1S/C17H22N6O/c1-12-10-18-11-23(12)8-4-7-19-17(24)20-14-5-6-15-13(2)21-22(3)16(15)9-14/h5-6,9-11H,4,7-8H2,1-3H3,(H2,19,20,24)
Standard InChI Key: JKTDIFOPYPZXMP-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: 326.40 | Molecular Weight (Monoisotopic): 326.1855 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 7.33 | CX LogP: 0.85 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -2.19 |
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):