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ID: ALA1611819
Max Phase: Preclinical
Molecular Formula: C17H16N2O5S
Molecular Weight: 360.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1OC
Standard InChI: InChI=1S/C17H16N2O5S/c1-23-15-7-4-12(10-16(15)24-2)19-25(21,22)13-5-6-14-11(9-13)3-8-17(20)18-14/h3-10,19H,1-2H3,(H,18,20)
Standard InChI Key: GFVSIRACKKHDAF-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: 360.39 | Molecular Weight (Monoisotopic): 360.0780 | AlogP: 2.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 1.77 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
| 2. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
