| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4873431
Max Phase: Preclinical
Molecular Formula: C22H28N4O2
Molecular Weight: 380.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
Standard InChI: InChI=1S/C22H28N4O2/c27-20(12-4-9-17-7-2-1-3-8-17)25-15-6-11-19(25)22(28)26-16-5-10-18(26)21-23-13-14-24-21/h1-3,7-8,13-14,18-19H,4-6,9-12,15-16H2,(H,23,24)/t18-,19-/m0/s1
Standard InChI Key: REHZKZSJOGMLBE-OALUTQOASA-N
Associated Targets(Human)
Prolyl endopeptidase 1176 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Prolyl endopeptidase 246 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 |
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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: 380.49 | Molecular Weight (Monoisotopic): 380.2212 | AlogP: 3.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.53 | CX Basic pKa: 6.13 | CX LogP: 2.17 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.84 | Np Likeness Score: -0.92 |
References
| 1. Pätsi HT, Kilpeläinen TP, Auno S, Dillemuth PMJ, Arja K, Lahtela-Kakkonen MK, Myöhänen TT, Wallén EAA.. (2021) 2-Imidazole as a Substitute for the Electrophilic Group Gives Highly Potent Prolyl Oligopeptidase Inhibitors., 12 (10.0): [PMID:34671446] [10.1021/acsmedchemlett.1c00399] |
Source
Source(1):