ID: ALA3956832
Chembl Id: CHEMBL3956832
PubChem CID: 21865250
Max Phase: Preclinical
Molecular Formula: C10H10N2O3S
Molecular Weight: 238.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)Nc1ccc2cccc(O)c2n1
Standard InChI: InChI=1S/C10H10N2O3S/c1-16(14,15)12-9-6-5-7-3-2-4-8(13)10(7)11-9/h2-6,13H,1H3,(H,11,12)
Standard InChI Key: DVBFFXWPMPBXIF-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: 238.27 | Molecular Weight (Monoisotopic): 238.0412 | AlogP: 1.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.05 | CX Basic pKa: ┄ | CX LogP: 0.79 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.89 |
| 1. (2016) Antibiotic and anti-parasitic agents that modulate class II fructose 1,6-bisphosphate aldolase, |
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