ID: ALA307081
Chembl Id: CHEMBL307081
Cas Number: 305-80-6
PubChem CID: 67539
Max Phase: Preclinical
Molecular Formula: C6H4N2O3S
Molecular Weight: 184.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#[N+]c1ccc(S(=O)(=O)[O-])cc1
Standard InChI: InChI=1S/C6H4N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4H
Standard InChI Key: UEUIKXVPXLWUDU-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: 184.18 | Molecular Weight (Monoisotopic): 183.9943 | AlogP: 1.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.35 | Molecular Species: ACID | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -3.36 | CX Basic pKa: ┄ | CX LogP: 0.99 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.48 | Np Likeness Score: -0.61 |
| 1. Bouchet MJ, Rendon A, Wermuth CG, Goeldner M, Hirth C.. (1987) Aryl diazo compounds and diazonium salts as potential irreversible probes of the gamma-aminobutyric acid receptor., 30 (12): [PMID:2824775] [10.1021/jm00395a008] |
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