| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281059
Max Phase: Preclinical
Molecular Formula: C23H34N8O
Molecular Weight: 438.58
Associated Items:
Representations
Canonical SMILES: Cc1nn(CCN2CCN(C)CC2)c2cc(NC(=O)NCCCn3cncc3C)ccc12
Standard InChI: InChI=1S/C23H34N8O/c1-18-16-24-17-30(18)8-4-7-25-23(32)26-20-5-6-21-19(2)27-31(22(21)15-20)14-13-29-11-9-28(3)10-12-29/h5-6,15-17H,4,7-14H2,1-3H3,(H2,25,26,32)
Standard InChI Key: WNMSYSDHVPMBST-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: 438.58 | Molecular Weight (Monoisotopic): 438.2856 | AlogP: 2.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 8.03 | CX LogP: 0.71 | CX LogD: -0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -2.04 |
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):