| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2145396
Max Phase: Preclinical
Molecular Formula: C22H21NO5S
Molecular Weight: 411.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(OCc2csc(-c3ccccc3)n2)cc(C(=O)OCC)c1
Standard InChI: InChI=1S/C22H21NO5S/c1-3-26-21(24)16-10-17(22(25)27-4-2)12-19(11-16)28-13-18-14-29-20(23-18)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3
Standard InChI Key: RWSKDKMGAZVYOF-UHFFFAOYSA-N
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 411.48 | Molecular Weight (Monoisotopic): 411.1140 | AlogP: 4.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.65 | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):