| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282548
Max Phase: Preclinical
Molecular Formula: C15H18N2O4
Molecular Weight: 290.32
Associated Items:
Representations
Canonical SMILES: O=C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C15H18N2O4/c18-10-13-7-4-8-17(13)14(19)9-16-15(20)21-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,16,20)/t13-/m0/s1
Standard InChI Key: ABRSIVSXNGBDME-ZDUSSCGKSA-N
Associated Targets(Human)
Prolyl endopeptidase 1176 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 290.32 | Molecular Weight (Monoisotopic): 290.1267 | AlogP: 1.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 0.59 | CX LogD: 0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -0.53 |
References
| 1. Kashif Khan R, Meanwell NA, Hager HH.. (2022) Pseudoprolines as stereoelectronically tunable proline isosteres., 75 [PMID:36096342] [10.1016/j.bmcl.2022.128983] |
Source
Source(1):