| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165148
Max Phase: Preclinical
Molecular Formula: C17H17N3O2S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cccc1S(=O)(=O)Cc1ccccc1/N=C/c1ccc[nH]1
Standard InChI: InChI=1S/C17H17N3O2S/c1-20-11-5-9-17(20)23(21,22)13-14-6-2-3-8-16(14)19-12-15-7-4-10-18-15/h2-12,18H,13H2,1H3/b19-12+
Standard InChI Key: AGBYYURFCQNPBT-XDHOZWIPSA-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: 327.41 | Molecular Weight (Monoisotopic): 327.1041 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.95 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.17 |
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):