ID: ALA189994
Chembl Id: CHEMBL189994
PubChem CID: 44398914
Max Phase: Preclinical
Molecular Formula: C19H24N4O8S2
Molecular Weight: 500.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC(CSC(=O)NCc1ccc(NC(=O)SCC(NC(C)=O)C(=O)O)cc1)C(=O)O
Standard InChI: InChI=1S/C19H24N4O8S2/c1-10(24)21-14(16(26)27)8-32-18(30)20-7-12-3-5-13(6-4-12)23-19(31)33-9-15(17(28)29)22-11(2)25/h3-6,14-15H,7-9H2,1-2H3,(H,20,30)(H,21,24)(H,22,25)(H,23,31)(H,26,27)(H,28,29)
Standard InChI Key: HVGXEYFJIOVMRK-UHFFFAOYSA-N
| 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: 500.56 | Molecular Weight (Monoisotopic): 500.1036 | AlogP: 1.07 | #Rotatable Bonds: 11 |
| Polar Surface Area: 191.00 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.17 | CX Basic pKa: ┄ | CX LogP: -0.19 | CX LogD: -6.96 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.34 |
| 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] |
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