| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3695711
Max Phase: Preclinical
Molecular Formula: C27H25N3O5S2
Molecular Weight: 535.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(S(=O)(=O)NC(C(=O)N(Cc3ccco3)Cc3cccs3)c3ccccc3)ccc2N1
Standard InChI: InChI=1S/C27H25N3O5S2/c31-25-13-10-20-16-23(11-12-24(20)28-25)37(33,34)29-26(19-6-2-1-3-7-19)27(32)30(17-21-8-4-14-35-21)18-22-9-5-15-36-22/h1-9,11-12,14-16,26,29H,10,13,17-18H2,(H,28,31)
Standard InChI Key: VVGGETLFAOTUSD-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: 535.65 | Molecular Weight (Monoisotopic): 535.1236 | AlogP: 4.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.81 | CX Basic pKa: | CX LogP: 3.82 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -1.85 |
References
| 1. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
Source
Source(1):