| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3649514
Max Phase: Preclinical
Molecular Formula: C17H21N5O4
Molecular Weight: 359.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(CCCN/C(C[N+](=O)[O-])=N/c2ccc3c(c2)OCCO3)cn1
Standard InChI: InChI=1S/C17H21N5O4/c1-13-10-21(12-19-13)6-2-5-18-17(11-22(23)24)20-14-3-4-15-16(9-14)26-8-7-25-15/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,18,20)
Standard InChI Key: KJIVXLFFKWSWIW-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: 359.39 | Molecular Weight (Monoisotopic): 359.1594 | AlogP: 1.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: 7.08 | CX LogP: 0.35 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: -1.15 |
References
| 1. (2014) Inhibitors of glutaminyl cyclase, |
Source
Source(1):