| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165144
Max Phase: Preclinical
Molecular Formula: C20H19BrN2O3S
Molecular Weight: 447.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1/C=N/c1ccccc1CS(=O)(=O)c1cccn1C
Standard InChI: InChI=1S/C20H19BrN2O3S/c1-23-11-5-8-20(23)27(24,25)14-15-6-3-4-7-18(15)22-13-16-12-17(21)9-10-19(16)26-2/h3-13H,14H2,1-2H3/b22-13+
Standard InChI Key: PKIYDFXGFXMWIR-LPYMAVHISA-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: 447.35 | Molecular Weight (Monoisotopic): 446.0300 | AlogP: 4.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.11 | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.25 |
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):