| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3932961
Max Phase: Preclinical
Molecular Formula: C27H26FN5O2
Molecular Weight: 471.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1
Standard InChI: InChI=1S/C27H26FN5O2/c28-22-9-7-20(8-10-22)24-17-25(33(31-24)27-29-13-4-14-30-27)21-11-15-32(16-12-21)18-23(26(34)35)19-5-2-1-3-6-19/h1-10,13-14,17,21,23H,11-12,15-16,18H2,(H,34,35)
Standard InChI Key: ASWVEQWRTMUNCF-UHFFFAOYSA-N
Associated Targets(Human)
Lysosomal Pro-X carboxypeptidase 567 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: 471.54 | Molecular Weight (Monoisotopic): 471.2071 | AlogP: 4.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.14 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 9.66 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -1.30 |
References
| 1. (2016) Prolylcarboxypeptidase inhibitors, |
Source
Source(1):