ID: ALA3277911
Chembl Id: CHEMBL3277911
PubChem CID: 135473061
Max Phase: Preclinical
Molecular Formula: C8H10N2O3
Molecular Weight: 182.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(CO)c(/C=N/O)c1O
Standard InChI: InChI=1S/C8H10N2O3/c1-5-8(12)7(3-10-13)6(4-11)2-9-5/h2-3,11-13H,4H2,1H3/b10-3+
Standard InChI Key: QXKIIRAOFHLZMD-XCVCLJGOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 182.18 | Molecular Weight (Monoisotopic): 182.0691 | AlogP: 0.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.18 | CX Basic pKa: 4.99 | CX LogP: -0.46 | CX LogD: -0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.35 | Np Likeness Score: 0.03 |
| 1. Korytnyk W, Ghosh AC, Potti PG, Srivastava SC.. (1976) Synthesis and biological properties of 4-amino- and 4-bromo-4-norpyridoxol. New approaches for the modification of the 4 position of vitamin B6., 19 (8): [PMID:966255] [10.1021/jm00230a003] |
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