| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5190479
Max Phase: Preclinical
Molecular Formula: C15H20N2O5
Molecular Weight: 308.33
Associated Items:
Representations
Canonical SMILES: CC(OC(=O)OC1CCCCC1)OC(=O)c1ccc(N)nc1
Standard InChI: InChI=1S/C15H20N2O5/c1-10(20-14(18)11-7-8-13(16)17-9-11)21-15(19)22-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,17)
Standard InChI Key: QDSDZUDHFUHSOV-UHFFFAOYSA-N
Associated Targets(Human)
6-phosphogluconate dehydrogenase 58 Activities
Glucose-6-phosphate 1-dehydrogenase 778 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 308.33 | Molecular Weight (Monoisotopic): 308.1372 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.89 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: 0.30 |
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):