| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275094
Max Phase: Preclinical
Molecular Formula: C16H20N6O
Molecular Weight: 312.38
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2ccc(NC(=O)NCCCn3cncc3C)cc12
Standard InChI: InChI=1S/C16H20N6O/c1-11-9-17-10-22(11)7-3-6-18-16(23)19-13-4-5-15-14(8-13)12(2)20-21-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,21)(H2,18,19,23)
Standard InChI Key: DKYWLJLRFMOOCU-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: 312.38 | Molecular Weight (Monoisotopic): 312.1699 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 7.33 | CX LogP: 0.72 | CX LogD: 0.54 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -2.29 |
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):