| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268024
Max Phase: Preclinical
Molecular Formula: C25H32N8O
Molecular Weight: 460.59
Associated Items:
Representations
Canonical SMILES: Cc1nn(CCCCc2ccnc(N)c2)c2cc(NC(=O)NCCCn3cncc3C)ccc12
Standard InChI: InChI=1S/C25H32N8O/c1-18-16-27-17-32(18)12-5-10-29-25(34)30-21-7-8-22-19(2)31-33(23(22)15-21)13-4-3-6-20-9-11-28-24(26)14-20/h7-9,11,14-17H,3-6,10,12-13H2,1-2H3,(H2,26,28)(H2,29,30,34)
Standard InChI Key: GLWILKXBTARENM-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: 460.59 | Molecular Weight (Monoisotopic): 460.2699 | AlogP: 4.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 115.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 7.72 | CX LogP: 2.30 | CX LogD: 1.78 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.34 |
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):