| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3957056
Max Phase: Preclinical
Molecular Formula: C17H15N5O3
Molecular Weight: 337.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1OC
Standard InChI: InChI=1S/C17H15N5O3/c1-23-14-6-4-11(8-15(14)24-2)20-17-22-21-16(25-17)10-3-5-12-13(7-10)19-9-18-12/h3-9H,1-2H3,(H,18,19)(H,20,22)
Standard InChI Key: YDKNPVFIIZFLPJ-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminyl-peptide cyclotransferase 1121 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 337.34 | Molecular Weight (Monoisotopic): 337.1175 | AlogP: 3.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 5.47 | CX LogP: 2.07 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.48 |
References
| 1. (2015) Inhibitors of glutaminyl cyclase, |
Source
Source(1):