| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3649510
Max Phase: Preclinical
Molecular Formula: C17H23N5O4
Molecular Weight: 361.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2cnc(C)c2)cc1OC
Standard InChI: InChI=1S/C17H23N5O4/c1-13-10-21(12-19-13)8-4-7-18-17(11-22(23)24)20-14-5-6-15(25-2)16(9-14)26-3/h5-6,9-12,18,20H,4,7-8H2,1-3H3/b17-11+
Standard InChI Key: WEHWOHAOZUUTLE-GZTJUZNOSA-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: 361.40 | Molecular Weight (Monoisotopic): 361.1750 | AlogP: 2.38 | #Rotatable Bonds: 10 |
| 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: 13.40 | CX Basic pKa: 6.39 | CX LogP: 1.23 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -1.04 |
References
| 1. (2014) Inhibitors of glutaminyl cyclase, |
Source
Source(1):