| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3817958
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H]1CC=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]21
Standard InChI: InChI=1S/C21H23N3O2/c22-12-17-9-5-11-24(17)20(25)18-10-4-8-16-14-23(21(26)19(16)18)13-15-6-2-1-3-7-15/h1-4,6-8,16-19H,5,9-11,13-14H2/t16-,17-,18+,19-/m0/s1
Standard InChI Key: RSPHQZYIDJUMKI-OKYOBFRVSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Prolyl endopeptidase 1176 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 |
|---|
Properties
| Molecular Weight: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 2.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.32 |
References
| 1. Mariaule G, De Cesco S, Airaghi F, Kurian J, Schiavini P, Rocheleau S, Huskić I, Auclair K, Mittermaier A, Moitessier N.. (2016) 3-Oxo-hexahydro-1H-isoindole-4-carboxylic Acid as a Drug Chiral Bicyclic Scaffold: Structure-Based Design and Preparation of Conformationally Constrained Covalent and Noncovalent Prolyl Oligopeptidase Inhibitors., 59 (9): [PMID:26619267] [10.1021/acs.jmedchem.5b01296] |
| 2. Plescia J, Hédou D, Pousse ME, Labarre A, Dufresne C, Mittermaier A, Moitessier N.. (2022) Modulating the selectivity of inhibitors for prolyl oligopeptidase inhibitors and fibroblast activation protein-α for different indications., 240 [PMID:35797897] [10.1016/j.ejmech.2022.114543] |
Source
Source(1):