| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289370
Max Phase: Preclinical
Molecular Formula: C14H12N4O2S
Molecular Weight: 300.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nnc(NC(=O)c2cc(=O)[nH]c3ccccc23)s1
Standard InChI: InChI=1S/C14H12N4O2S/c1-2-12-17-18-14(21-12)16-13(20)9-7-11(19)15-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,15,19)(H,16,18,20)
Standard InChI Key: ZHZXGYLVTXMZHE-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: 300.34 | Molecular Weight (Monoisotopic): 300.0681 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.93 | CX Basic pKa: | CX LogP: 1.81 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -2.04 |
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):