| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193207
Max Phase: Preclinical
Molecular Formula: C11H14N2O4
Molecular Weight: 238.24
Associated Items:
Representations
Canonical SMILES: CCCC(=O)OCOC(=O)c1ccc(N)nc1
Standard InChI: InChI=1S/C11H14N2O4/c1-2-3-10(14)16-7-17-11(15)8-4-5-9(12)13-6-8/h4-6H,2-3,7H2,1H3,(H2,12,13)
Standard InChI Key: ULXIIBXGTRZOLR-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: 1.12 | #Rotatable Bonds: 5 |
| 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: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: 0.31 |
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):