| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3649517
Max Phase: Preclinical
Molecular Formula: C16H18F3N5O2
Molecular Weight: 369.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cncn1CCC/N=C(\C[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C16H18F3N5O2/c1-12-9-20-11-23(12)8-2-7-21-15(10-24(25)26)22-14-5-3-13(4-6-14)16(17,18)19/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22)
Standard InChI Key: GPQHOIQTHKOAGY-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminyl-peptide cyclotransferase-like protein 114 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: 369.35 | Molecular Weight (Monoisotopic): 369.1413 | AlogP: 3.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 7.06 | CX LogP: 2.05 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: -1.36 |
References
| 1. (2014) Inhibitors of glutaminyl cyclase, |
Source
Source(1):