| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165146
Max Phase: Preclinical
Molecular Formula: C12H12N2O4S
Molecular Weight: 280.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cccc1S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H12N2O4S/c1-13-8-4-7-12(13)19(17,18)9-10-5-2-3-6-11(10)14(15)16/h2-8H,9H2,1H3
Standard InChI Key: NETPMDDWGFTNKZ-UHFFFAOYSA-N
Associated Targets(Human)
Glutathione S-transferase A1 120 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: 280.31 | Molecular Weight (Monoisotopic): 280.0518 | AlogP: 1.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.77 | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: -1.51 |
References
| 1. Koutsoumpli GE, Dimaki VD, Thireou TN, Eliopoulos EE, Labrou NE, Varvounis GI, Clonis YD.. (2012) Synthesis and study of 2-(pyrrolesulfonylmethyl)-N-arylimines: a new class of inhibitors for human glutathione transferase A1-1., 55 (15): [PMID:22849615] [10.1021/jm300385f] |
Source
Source(1):