| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3691690
Max Phase: Preclinical
Molecular Formula: C26H26N4O6S
Molecular Weight: 522.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(S(=O)(=O)NC(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccccc3)ccc2N1
Standard InChI: InChI=1S/C26H26N4O6S/c31-23-11-8-19-17-20(9-10-21(19)27-23)37(34,35)28-24(18-5-2-1-3-6-18)26(33)30-14-12-29(13-15-30)25(32)22-7-4-16-36-22/h1-7,9-10,16-17,24,28H,8,11-15H2,(H,27,31)
Standard InChI Key: GVDUKCWDYFAFEB-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: 522.58 | Molecular Weight (Monoisotopic): 522.1573 | AlogP: 2.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.83 | CX Basic pKa: | CX LogP: 1.39 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.51 | Np Likeness Score: -1.52 |
References
| 1. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
Source
Source(1):