| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286772
Max Phase: Preclinical
Molecular Formula: C19H16N2O4
Molecular Weight: 336.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc2c(c1)OCCO2)c1cc(=O)[nH]c2ccccc12
Standard InChI: InChI=1S/C19H16N2O4/c22-18-10-14(13-3-1-2-4-15(13)21-18)19(23)20-11-12-5-6-16-17(9-12)25-8-7-24-16/h1-6,9-10H,7-8,11H2,(H,20,23)(H,21,22)
Standard InChI Key: ZKVHQFLOWYPXLQ-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: 336.35 | Molecular Weight (Monoisotopic): 336.1110 | AlogP: 2.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.98 |
References
| 1. Zhang H, Tomašič T, Shi J, Weiss M, Ruijtenbeek R, Anderluh M, Pieters RJ.. (2018) Inhibition of O-GlcNAc transferase (OGT) by peptidic hybrids., 9 (5): [PMID:30108977] [10.1039/C8MD00115D] |
Source
Source(1):