| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1097128
Max Phase: Preclinical
Molecular Formula: C26H30N6O3
Molecular Weight: 474.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1c2ccccc2-c2ccccc21
Standard InChI: InChI=1S/C26H30N6O3/c27-15-17-7-6-14-32(17)24(33)23(12-5-13-30-25(28)29)31-26(34)35-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,17,22-23H,5-7,12-14,16H2,(H,31,34)(H4,28,29,30)/t17-,23-/m0/s1
Standard InChI Key: SLQJROKDILJWGH-SBUREZEXSA-N
Associated Targets(non-human)
Prolyl endopeptidase 55 Activities
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: 474.57 | Molecular Weight (Monoisotopic): 474.2379 | AlogP: 2.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 144.33 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 11.93 | CX LogP: 1.79 | CX LogD: -0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -0.26 |
References
| 1. Lawandi J, Gerber-Lemaire S, Juillerat-Jeanneret L, Moitessier N.. (2010) Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors., 53 (9): [PMID:20058865] [10.1021/jm901104g] |
Source
Source(1):