| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3946392
Max Phase: Preclinical
Molecular Formula: C27H33N3O5
Molecular Weight: 479.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C27H33N3O5/c1-34-24-14-6-5-11-21(24)15-16-28-25(31)22-12-7-17-29(22)26(32)23-13-8-18-30(23)27(33)35-19-20-9-3-2-4-10-20/h2-6,9-11,14,22-23H,7-8,12-13,15-19H2,1H3,(H,28,31)/t22-,23-/m0/s1
Standard InChI Key: RABQPRPSIQAJEB-GOTSBHOMSA-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: 479.58 | Molecular Weight (Monoisotopic): 479.2420 | AlogP: 3.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.63 | Np Likeness Score: -0.79 |
References
| 1. (2015) Selective inhibitors of prolylcarboxypeptidase, |
Source
Source(1):