| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290865
Max Phase: Preclinical
Molecular Formula: C22H22N4O4
Molecular Weight: 406.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)CCNC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C22H22N4O4/c1-2-23-19(27)11-12-24-21(29)14-7-9-15(10-8-14)25-22(30)17-13-20(28)26-18-6-4-3-5-16(17)18/h3-10,13H,2,11-12H2,1H3,(H,23,27)(H,24,29)(H,25,30)(H,26,28)
Standard InChI Key: BBWQXJFQSZXLFL-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: 406.44 | Molecular Weight (Monoisotopic): 406.1641 | AlogP: 2.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.01 | CX Basic pKa: | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.35 |
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):