| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295110
Max Phase: Preclinical
Molecular Formula: C18H14N2O4
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C18H14N2O4/c21-16-9-14(13-3-1-2-4-15(13)20-16)17(22)19-10-11-5-7-12(8-6-11)18(23)24/h1-9H,10H2,(H,19,22)(H,20,21)(H,23,24)
Standard InChI Key: VRPAONNXNPRAKM-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: 322.32 | Molecular Weight (Monoisotopic): 322.0954 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.26 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: -1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.85 |
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):