| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286870
Max Phase: Preclinical
Molecular Formula: C22H30N6O
Molecular Weight: 394.52
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2ccc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)cc12
Standard InChI: InChI=1S/C22H30N6O/c1-16-13-23-15-27(16)11-5-10-24-22(29)28(14-18-6-3-4-7-18)19-8-9-21-20(12-19)17(2)25-26-21/h8-9,12-13,15,18H,3-7,10-11,14H2,1-2H3,(H,24,29)(H,25,26)
Standard InChI Key: NDXQJYIUQRQZJB-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: 394.52 | Molecular Weight (Monoisotopic): 394.2481 | AlogP: 4.17 | #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: | CX Basic pKa: 7.33 | CX LogP: 2.26 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.71 |
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):