| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245268
Max Phase: Preclinical
Molecular Formula: C9H9NO3
Molecular Weight: 179.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1ncc(CO)c(CO)c1O
Standard InChI: InChI=1S/C9H9NO3/c1-2-8-9(13)7(5-12)6(4-11)3-10-8/h1,3,11-13H,4-5H2
Standard InChI Key: BNTNCBMAUUUODG-UHFFFAOYSA-N
Associated Targets(Human)
Pyridoxal kinase 263 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: 179.17 | Molecular Weight (Monoisotopic): 179.0582 | AlogP: -0.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: 3.54 | CX LogP: -0.55 | CX LogD: -0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.55 | Np Likeness Score: 0.40 |
References
| 1. Korytnyk W, Angelino N.. (1977) Vitamin B6 antagonists obtained by replacing or modifying the 2-methyl group., 20 (6): [PMID:559765] [10.1021/jm00216a002] |
Source
Source(1):