| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3695701
Max Phase: Preclinical
Molecular Formula: C28H27N3O5S2
Molecular Weight: 549.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1cccs1)N(Cc1ccco1)C(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1
Standard InChI: InChI=1S/C28H27N3O5S2/c1-19(25-10-6-16-37-25)31(18-22-9-5-15-36-22)28(33)27(20-7-3-2-4-8-20)30-38(34,35)23-12-13-24-21(17-23)11-14-26(32)29-24/h2-10,12-13,15-17,19,27,30H,11,14,18H2,1H3,(H,29,32)
Standard InChI Key: KLGDKPLAQONLHF-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: 549.67 | Molecular Weight (Monoisotopic): 549.1392 | AlogP: 5.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.81 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -1.69 |
References
| 1. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
Source
Source(1):