| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3695703
Max Phase: Preclinical
Molecular Formula: C27H29N3O4S
Molecular Weight: 491.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N(Cc1ccccc1)C(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1
Standard InChI: InChI=1S/C27H29N3O4S/c1-19(2)30(18-20-9-5-3-6-10-20)27(32)26(21-11-7-4-8-12-21)29-35(33,34)23-14-15-24-22(17-23)13-16-25(31)28-24/h3-12,14-15,17,19,26,29H,13,16,18H2,1-2H3,(H,28,31)
Standard InChI Key: XPIMMZXDWLLRGV-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: 491.61 | Molecular Weight (Monoisotopic): 491.1879 | AlogP: 4.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -1.34 |
References
| 1. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
Source
Source(1):