| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980739
Max Phase: Preclinical
Molecular Formula: C25H27F2N3O4
Molecular Weight: 471.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1c(F)cccc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C25H27F2N3O4/c26-19-9-4-10-20(27)18(19)15-28-23(31)21-11-5-13-29(21)24(32)22-12-6-14-30(22)25(33)34-16-17-7-2-1-3-8-17/h1-4,7-10,21-22H,5-6,11-16H2,(H,28,31)/t21-,22-/m0/s1
Standard InChI Key: QIDZRMZKOJXLRL-VXKWHMMOSA-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: 471.50 | Molecular Weight (Monoisotopic): 471.1970 | AlogP: 3.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.70 | Np Likeness Score: -1.10 |
References
| 1. (2015) Selective inhibitors of prolylcarboxypeptidase, |
Source
Source(1):