ID: ALA4587386
Chembl Id: CHEMBL4587386
PubChem CID: 155566427
Max Phase: Preclinical
Molecular Formula: C6H6N6O2S
Molecular Weight: 226.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CS(=O)(=O)c1nccc(-n2cnnn2)n1
Standard InChI: InChI=1S/C6H6N6O2S/c1-15(13,14)6-7-3-2-5(9-6)12-4-8-10-11-12/h2-4H,1H3
Standard InChI Key: TWOJIRCYAGVSBO-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: Unknown | 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: 226.22 | Molecular Weight (Monoisotopic): 226.0273 | AlogP: -1.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.80 | CX LogD: -0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -2.74 |
| 1. Soheili V, Tajani AS, Ghodsi R, Bazzaz BSF.. (2019) Anti-PqsR compounds as next-generation antibacterial agents against Pseudomonas aeruginosa: A review., 172 [PMID:30939351] [10.1016/j.ejmech.2019.03.049] |
| 2. Shaw, Elana, Wuest, William M.. (2020) Virulence attenuating combination therapy: a potential multi-target synergy approach to treat Pseudomonas aeruginosa infections in cystic fibrosis patients, 11 (3): [PMID:33479641] [10.1039/c9md00566h] |
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