| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA116623
Max Phase: Preclinical
Molecular Formula: C25H30N2O6
Molecular Weight: 454.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C25H30N2O6/c1-17(2)14-21(27-25(31)33-16-19-12-8-5-9-13-19)23(29)26-20(22(28)24(30)32-3)15-18-10-6-4-7-11-18/h4-13,17,20-21H,14-16H2,1-3H3,(H,26,29)(H,27,31)
Standard InChI Key: KRHPPVCFVFNRMO-UHFFFAOYSA-N
Associated Targets(non-human)
Cathepsin B 273 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: 454.52 | Molecular Weight (Monoisotopic): 454.2104 | AlogP: 2.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.06 |
References
| 1. Li Z, Patil GS, Golubski ZE, Hori H, Tehrani K, Foreman JE, Eveleth DD, Bartus RT, Powers JC.. (1993) Peptide alpha-keto ester, alpha-keto amide, and alpha-keto acid inhibitors of calpains and other cysteine proteases., 36 (22): [PMID:8230139] [10.1021/jm00074a031] |
Source
Source(1):