| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176824
Max Phase: Preclinical
Molecular Formula: C11H14N2O4
Molecular Weight: 238.24
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)OCOC(=O)c1ccc(N)nc1
Standard InChI: InChI=1S/C11H14N2O4/c1-7(2)10(14)16-6-17-11(15)8-3-4-9(12)13-5-8/h3-5,7H,6H2,1-2H3,(H2,12,13)
Standard InChI Key: HBJSCXURQDKLAR-UHFFFAOYSA-N
Associated Targets(Human)
6-phosphogluconate dehydrogenase 58 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 238.24 | Molecular Weight (Monoisotopic): 238.0954 | AlogP: 0.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.89 | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: 0.51 |
References
| 1. Gao RD, Maeda M, Tallon C, Feinberg AP, Slusher BS, Tsukamoto T.. (2022) Effects of 6-Aminonicotinic Acid Esters on the Reprogrammed Epigenetic State of Distant Metastatic Pancreatic Carcinoma., 13 (12.0): [PMID:36518700] [10.1021/acsmedchemlett.2c00404] |
Source
Source(1):