| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4864903
Max Phase: Preclinical
Molecular Formula: C21H28N6O2
Molecular Weight: 396.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nnnc1[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
Standard InChI: InChI=1S/C21H28N6O2/c1-25-20(22-23-24-25)17-11-6-15-27(17)21(29)18-12-7-14-26(18)19(28)13-5-10-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/t17-,18-/m0/s1
Standard InChI Key: FPTFECKYRZDSFJ-ROUUACIJSA-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 |
|---|
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: 396.50 | Molecular Weight (Monoisotopic): 396.2274 | AlogP: 1.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.26 |
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):