| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267078
Max Phase: Preclinical
Molecular Formula: C14H22N4O4S
Molecular Weight: 342.42
Associated Items:
Representations
Canonical SMILES: COc1nsc(NC(CC(C)C)C(=O)N2CCCC2C(=O)O)n1
Standard InChI: InChI=1S/C14H22N4O4S/c1-8(2)7-9(15-14-16-13(22-3)17-23-14)11(19)18-6-4-5-10(18)12(20)21/h8-10H,4-7H2,1-3H3,(H,20,21)(H,15,16,17)
Standard InChI Key: NLRGTDIOUKAAHH-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 342.42 | Molecular Weight (Monoisotopic): 342.1362 | AlogP: 1.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.65 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.72 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: -1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -0.78 |
References
| 1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T.. (2021) Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities., 64 (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640] |
Source
Source(1):