ID: ALA204687
Max Phase: Preclinical
Molecular Formula: C14H6F6N2O4S
Molecular Weight: 412.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C14H6F6N2O4S/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
Standard InChI Key: JZOKZEROYRPYIF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 412.27 | Molecular Weight (Monoisotopic): 411.9952 | AlogP: 5.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -1.12 |
| 1. Andricopulo AD, Akoachere MB, Krogh R, Nickel C, McLeish MJ, Kenyon GL, Arscott LD, Williams CH, Davioud-Charvet E, Becker K.. (2006) Specific inhibitors of Plasmodium falciparum thioredoxin reductase as potential antimalarial agents., 16 (8): [PMID:16458512] [10.1016/j.bmcl.2006.01.027] |
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