| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4520738
Max Phase: Preclinical
Molecular Formula: C18H26N2O2
Molecular Weight: 302.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(NC(=O)CCCc1ccccc1)C(=O)N1CCCC1
Standard InChI: InChI=1S/C18H26N2O2/c1-18(2,17(22)20-13-6-7-14-20)19-16(21)12-8-11-15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3,(H,19,21)
Standard InChI Key: XMAHKDOWEKMMKT-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: 302.42 | Molecular Weight (Monoisotopic): 302.1994 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| 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: 12.97 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -1.10 |
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):