| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA154968
Max Phase: Preclinical
Molecular Formula: C20H25NO4
Molecular Weight: 343.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C20H25NO4/c22-13-16-9-6-12-21(16)19(23)17-10-4-5-11-18(17)20(24)25-14-15-7-2-1-3-8-15/h1-3,7-8,13,16-18H,4-6,9-12,14H2/t16-,17-,18+/m0/s1
Standard InChI Key: OGIVEXIVTQQIPV-OKZBNKHCSA-N
Associated Targets(non-human)
Prolyl endopeptidase 55 Activities
Mus musculus 284745 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: 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 |
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Properties
| Molecular Weight: 343.42 | Molecular Weight (Monoisotopic): 343.1784 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.06 |
References
| 1. Bakker AV, Daffeh J, Jung S, Vincent LA, Nagel AA, Spencer RW, Vinick FJ, Faraci W. (1991) Novel in vitro and in vivo inhibitors of prolyl endopeptidase, 1 (11): [10.1016/S0960-894X(01)81156-2] |
Source
Source(1):