| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588059
Max Phase: Preclinical
Molecular Formula: C18H25N3O3
Molecular Weight: 331.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
Standard InChI: InChI=1S/C18H25N3O3/c1-13(18(24)21-12-6-10-15(21)17(19)23)20-16(22)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H2,19,23)(H,20,22)/t13-,15-/m0/s1
Standard InChI Key: IUEYLRQXSFNTHP-ZFWWWQNUSA-N
Associated Targets(non-human)
Prolyl endopeptidase 55 Activities
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 |
|---|
Properties
| Molecular Weight: 331.42 | Molecular Weight (Monoisotopic): 331.1896 | AlogP: 0.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.80 |
References
| 1. Kilpeläinen TP, Tyni JK, Lahtela-Kakkonen MK, Eteläinen TS, Myöhänen TT, Wallén EAA.. (2019) Tetrazole as a Replacement of the Electrophilic Group in Characteristic Prolyl Oligopeptidase Inhibitors., 10 (12): [PMID:31857839] [10.1021/acsmedchemlett.9b00394] |
Source
Source(1):