| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3649508
Max Phase: Preclinical
Molecular Formula: C16H19N5O4
Molecular Weight: 345.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C16H19N5O4/c1-12-8-17-10-20(12)6-2-5-18-16(9-21(22)23)19-13-3-4-14-15(7-13)25-11-24-14/h3-4,7-10,18-19H,2,5-6,11H2,1H3/b16-9+
Standard InChI Key: JUISCZDVYAJMBT-CXUHLZMHSA-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: 345.36 | Molecular Weight (Monoisotopic): 345.1437 | AlogP: 2.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.48 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 7.08 | CX LogP: 1.24 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -1.13 |
References
| 1. (2014) Inhibitors of glutaminyl cyclase, |
Source
Source(1):