| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA191549
Max Phase: Preclinical
Molecular Formula: C16H26N4O8S2
Molecular Weight: 466.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC(CSC(=O)NCCCCNC(=O)SCC(NC(C)=O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C16H26N4O8S2/c1-9(21)19-11(13(23)24)7-29-15(27)17-5-3-4-6-18-16(28)30-8-12(14(25)26)20-10(2)22/h11-12H,3-8H2,1-2H3,(H,17,27)(H,18,28)(H,19,21)(H,20,22)(H,23,24)(H,25,26)
Standard InChI Key: WGHZTKSSESOAMV-UHFFFAOYSA-N
Associated Targets(non-human)
Glutathione reductase 23 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: 466.54 | Molecular Weight (Monoisotopic): 466.1192 | AlogP: -0.17 | #Rotatable Bonds: 13 |
| Polar Surface Area: 191.00 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: -1.56 | CX LogD: -8.22 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.20 | Np Likeness Score: -0.01 |
References
| 1. Seefeldt T, Dwivedi C, Peitz G, Herman J, Carlson L, Zhang Z, Guan X.. (2005) 2-Acetylamino-3-[4-(2-acetylamino-2-carboxyethylsulfanylcarbonylamino)- phenylcarbamoylsulfanyl]propionic acid and its derivatives as a novel class of glutathione reductase inhibitors., 48 (16): [PMID:16078841] [10.1021/jm050030i] |
Source
Source(1):