| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3221944
Max Phase: Preclinical
Molecular Formula: C11H8FNO2S
Molecular Weight: 237.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C(S)=C/c1c[nH]c2c(F)cccc12
Standard InChI: InChI=1S/C11H8FNO2S/c12-8-3-1-2-7-6(5-13-10(7)8)4-9(16)11(14)15/h1-5,13,16H,(H,14,15)/b9-4-
Standard InChI Key: PVCOGASVAVBZOY-WTKPLQERSA-N
Associated Targets(non-human)
Calpain 1 219 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: 237.25 | Molecular Weight (Monoisotopic): 237.0260 | AlogP: 2.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.09 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 2.37 | CX LogD: -0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.56 | Np Likeness Score: -0.60 |
References
| 1. Adams SE, Parr C, Miller DJ, Allemann RK, Hallett MB. (2012) Potent inhibition of Ca2+-dependent activation of calpain-1 by novel mercaptoacrylates, 3 (5): [10.1039/C2MD00280A] |
Source
Source(1):