| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586782
Max Phase: Preclinical
Molecular Formula: C17H24N2O2
Molecular Weight: 288.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1ccccc1)NCCC(=O)N1CCCC1
Standard InChI: InChI=1S/C17H24N2O2/c20-16(10-6-9-15-7-2-1-3-8-15)18-12-11-17(21)19-13-4-5-14-19/h1-3,7-8H,4-6,9-14H2,(H,18,20)
Standard InChI Key: RETOHKNENUDBJW-UHFFFAOYSA-N
Associated Targets(non-human)
Prolyl endopeptidase 55 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 288.39 | Molecular Weight (Monoisotopic): 288.1838 | AlogP: 2.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -1.13 |
References
| 1. Kilpeläinen TP, Tyni JK, Lahtela-Kakkonen MK, Eteläinen TS, Myöhänen TT, Wallén EAA.. (2019) Tetrazole as a Replacement of the Electrophilic Group in Characteristic Prolyl Oligopeptidase Inhibitors., 10 (12): [PMID:31857839] [10.1021/acsmedchemlett.9b00394] |
Source
Source(1):