| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284284
Max Phase: Preclinical
Molecular Formula: C14H11F3N2O3S
Molecular Weight: 344.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C14H11F3N2O3S/c15-14(16,17)10-4-2-6-12(8-10)23(21,22)19-11-5-1-3-9(7-11)13(18)20/h1-8,19H,(H2,18,20)
Standard InChI Key: YRMWMVURYSUTNJ-UHFFFAOYSA-N
Associated Targets(Human)
Calpain 1 1269 Activities
Associated Targets(non-human)
Calpain 1 219 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 344.31 | Molecular Weight (Monoisotopic): 344.0442 | AlogP: 2.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -2.04 |
References
| 1. Kalash L, Cresser-Brown J, Habchi J, Morgan C, Miller DJ, Glen RC, Allemann RK, Bender A.. (2018) Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space., 157 [PMID:30195237] [10.1016/j.ejmech.2018.08.049] |
Source
Source(1):