ID: ALA189114
Chembl Id: CHEMBL189114
PubChem CID: 11409146
Max Phase: Preclinical
Molecular Formula: C18H22N4O8S2
Molecular Weight: 486.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC(CSC(=O)Nc1ccc(NC(=O)SCC(NC(C)=O)C(=O)O)cc1)C(=O)O
Standard InChI: InChI=1S/C18H22N4O8S2/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)
Standard InChI Key: LRBOGZIODJYRGY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 486.53 | Molecular Weight (Monoisotopic): 486.0879 | AlogP: 1.40 | #Rotatable Bonds: 10 |
| 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: 3.07 | CX Basic pKa: ┄ | CX LogP: 0.10 | CX LogD: -6.72 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -0.19 |
| 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(1):
