ID: ALA2409281
Chembl Id: CHEMBL2409281
Cas Number: 882289-31-8
PubChem CID: 2821622
Max Phase: Preclinical
Molecular Formula: C14H11N3O4S
Molecular Weight: 317.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
Standard InChI: InChI=1S/C14H11N3O4S/c1-20-10-4-2-9(3-5-10)8-22-12-7-6-11(17(18)19)13-14(12)16-21-15-13/h2-7H,8H2,1H3
Standard InChI Key: KIUBYIRTUBYMAX-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 |
|---|
| 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 |
|---|
| 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 |
|---|
| 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: 317.33 | Molecular Weight (Monoisotopic): 317.0470 | AlogP: 3.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.40 | Np Likeness Score: -1.67 |
| 1. Galano JJ, Alías M, Pérez R, Velázquez-Campoy A, Hoffman PS, Sancho J.. (2013) Improved flavodoxin inhibitors with potential therapeutic effects against Helicobacter pylori infection., 56 (15): [PMID:23841482] [10.1021/jm400786q] |
| 2. Kessler U, Castagnolo D, Pagano M, Deodato D, Bernardini M, Pilger B, Ranadheera C, Botta M.. (2013) Discovery and synthesis of novel benzofurazan derivatives as inhibitors of influenza A virus., 23 (20): [PMID:24012120] [10.1016/j.bmcl.2013.08.048] |
| 3. Salillas S, Alías M, Michel V, Mahía A, Lucía A, Rodrigues L, Bueno J, Galano-Frutos JJ, De Reuse H, Velázquez-Campoy A, Carrodeguas JA, Sostres C, Castillo J, Aínsa JA, Díaz-de-Villegas MD, Lanas Á, Touati E, Sancho J.. (2019) Design, Synthesis, and Efficacy Testing of Nitroethylene- and 7-Nitrobenzoxadiazol-Based Flavodoxin Inhibitors against Helicobacter pylori Drug-Resistant Clinical Strains and in Helicobacter pylori-Infected Mice., 62 (13): [PMID:31244111] [10.1021/acs.jmedchem.9b00355] |
| 4. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source(1):
