| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3957379
Max Phase: Preclinical
Molecular Formula: C24H28ClN3O4
Molecular Weight: 457.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)NCc1ccccc1Cl
Standard InChI: InChI=1S/C24H28ClN3O4/c25-20-11-5-4-10-19(20)16-27-22(29)13-6-14-26-23(30)21-12-7-15-28(21)24(31)32-17-18-8-2-1-3-9-18/h1-5,8-11,21H,6-7,12-17H2,(H,26,30)(H,27,29)/t21-/m0/s1
Standard InChI Key: BUTKGXONHOGNTG-NRFANRHFSA-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: 457.96 | Molecular Weight (Monoisotopic): 457.1768 | AlogP: 3.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.32 |
References
| 1. (2015) Selective inhibitors of prolylcarboxypeptidase, |
Source
Source(1):