| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3695710
Max Phase: Preclinical
Molecular Formula: C21H22N2O5S
Molecular Weight: 414.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2
Standard InChI: InChI=1S/C21H22N2O5S/c1-13-17-12-20(28-3)19(27-2)11-14(17)8-9-23(13)29(25,26)16-5-6-18-15(10-16)4-7-21(24)22-18/h4-7,10-13H,8-9H2,1-3H3,(H,22,24)
Standard InChI Key: DQFBHOKHGWQFEW-UHFFFAOYSA-N
Associated Targets(Human)
UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit 206 Activities
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: 414.48 | Molecular Weight (Monoisotopic): 414.1249 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.66 |
References
| 1. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
Source
Source(1):