| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4859665
Max Phase: Preclinical
Molecular Formula: C19H24N6O2
Molecular Weight: 368.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1
Standard InChI: InChI=1S/C19H24N6O2/c26-17(11-10-14-6-2-1-3-7-14)24-12-5-9-16(24)19(27)25-13-4-8-15(25)18-20-22-23-21-18/h1-3,6-7,15-16H,4-5,8-13H2,(H,20,21,22,23)/t15-,16-/m0/s1
Standard InChI Key: ITGKLVHWZRWWJW-HOTGVXAUSA-N
Associated Targets(Human)
Prolyl endopeptidase 1176 Activities
HEK293 82097 Activities
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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: 368.44 | Molecular Weight (Monoisotopic): 368.1961 | AlogP: 1.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.08 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.04 | CX Basic pKa: | CX LogP: 1.10 | CX LogD: -0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.86 | Np Likeness Score: -1.18 |
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):