| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3941702
Max Phase: Preclinical
Molecular Formula: C26H27FN6O
Molecular Weight: 458.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H](CN1CCC(c2nc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1
Standard InChI: InChI=1S/C26H27FN6O/c1-34-23(19-6-3-2-4-7-19)18-32-16-12-21(13-17-32)25-30-24(20-8-10-22(27)11-9-20)31-33(25)26-28-14-5-15-29-26/h2-11,14-15,21,23H,12-13,16-18H2,1H3/t23-/m0/s1
Standard InChI Key: SDXDIULIKNCCGO-QHCPKHFHSA-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: 458.54 | Molecular Weight (Monoisotopic): 458.2230 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.96 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 4.78 | CX LogD: 3.28 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.40 |
References
| 1. (2016) Prolylcarboxypeptidase inhibitors, |
Source
Source(1):