| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465322
Max Phase: Preclinical
Molecular Formula: C17H21N3O2
Molecular Weight: 299.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1
Standard InChI: InChI=1S/C17H21N3O2/c18-12-15-9-5-11-20(15)17(22)13-19-16(21)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-11,13H2,(H,19,21)/t15-/m0/s1
Standard InChI Key: SPZFCJGOBVFLFB-HNNXBMFYSA-N
Associated Targets(non-human)
Prolyl endopeptidase 246 Activities
Prolyl endopeptidase 55 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 299.37 | Molecular Weight (Monoisotopic): 299.1634 | AlogP: 1.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.91 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -0.94 |
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):