| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3964939
Max Phase: Preclinical
Molecular Formula: C25H27Cl2N3O4
Molecular Weight: 504.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C25H27Cl2N3O4/c26-19-11-10-18(20(27)14-19)15-28-23(31)21-8-4-12-29(21)24(32)22-9-5-13-30(22)25(33)34-16-17-6-2-1-3-7-17/h1-3,6-7,10-11,14,21-22H,4-5,8-9,12-13,15-16H2,(H,28,31)/t21-,22-/m0/s1
Standard InChI Key: KYTYNLPAJOEHFA-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: 504.41 | Molecular Weight (Monoisotopic): 503.1379 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.56 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -1.23 |
References
| 1. (2015) Selective inhibitors of prolylcarboxypeptidase, |
Source
Source(1):