| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186239
Max Phase: Preclinical
Molecular Formula: C9H12N2O2
Molecular Weight: 180.21
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1ccc(N)nc1
Standard InChI: InChI=1S/C9H12N2O2/c1-6(2)13-9(12)7-3-4-8(10)11-5-7/h3-6H,1-2H3,(H2,10,11)
Standard InChI Key: YCYCTWVHPGSEFU-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: 180.21 | Molecular Weight (Monoisotopic): 180.0899 | AlogP: 1.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.90 | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: -0.24 |
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):