| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3691691
Max Phase: Preclinical
Molecular Formula: C29H32N4O4S
Molecular Weight: 532.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2CCN(C(=O)C(NS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)c3ccccc3)CC2C)cc1
Standard InChI: InChI=1S/C29H32N4O4S/c1-20-8-11-24(12-9-20)33-17-16-32(19-21(33)2)29(35)28(22-6-4-3-5-7-22)31-38(36,37)25-13-14-26-23(18-25)10-15-27(34)30-26/h3-9,11-14,18,21,28,31H,10,15-17,19H2,1-2H3,(H,30,34)
Standard InChI Key: VWQNIASRAKITME-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: 532.67 | Molecular Weight (Monoisotopic): 532.2144 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.83 | CX Basic pKa: 3.85 | CX LogP: 4.07 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.51 | Np Likeness Score: -1.46 |
References
| 1. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
Source
Source(1):