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ID: ALA1480934
Max Phase: Preclinical
Molecular Formula: C17H16N2O4S
Molecular Weight: 344.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
Standard InChI: InChI=1S/C17H16N2O4S/c1-2-23-16-6-4-3-5-15(16)19-24(21,22)13-8-9-14-12(11-13)7-10-17(20)18-14/h3-11,19H,2H2,1H3,(H,18,20)
Standard InChI Key: BLWVRZAVPBLGAW-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 344.39 | Molecular Weight (Monoisotopic): 344.0831 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.09 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
| 2. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
