| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3691689
Max Phase: Preclinical
Molecular Formula: C24H22BrN3O4S
Molecular Weight: 528.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c(Br)c1
Standard InChI: InChI=1S/C24H22BrN3O4S/c1-15-7-10-21(19(25)13-15)27-24(30)23(16-5-3-2-4-6-16)28-33(31,32)18-9-11-20-17(14-18)8-12-22(29)26-20/h2-7,9-11,13-14,23,28H,8,12H2,1H3,(H,26,29)(H,27,30)
Standard InChI Key: YRKHANZIHPAGNP-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: 528.43 | Molecular Weight (Monoisotopic): 527.0514 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.20 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.56 |
References
| 1. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
Source
Source(1):