| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3927320
Max Phase: Preclinical
Molecular Formula: C33H53N3O4
Molecular Weight: 555.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C33H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-34-31(37)29-22-18-25-35(29)32(38)30-23-19-26-36(30)33(39)40-27-28-20-15-14-16-21-28/h14-16,20-21,29-30H,2-13,17-19,22-27H2,1H3,(H,34,37)/t29-,30-/m0/s1
Standard InChI Key: IIEAYMVGGGUGGT-KYJUHHDHSA-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: 555.80 | Molecular Weight (Monoisotopic): 555.4036 | AlogP: 6.99 | #Rotatable Bonds: 18 |
| Polar Surface Area: 78.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.22 | CX LogD: 7.22 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.57 |
References
| 1. (2015) Selective inhibitors of prolylcarboxypeptidase, |
Source
Source(1):