ID: ALA3277913
Chembl Id: CHEMBL3277913
Cas Number: 700-73-2
PubChem CID: 593354
Max Phase: Preclinical
Molecular Formula: C7H9NO3
Molecular Weight: 155.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(CO)c(O)c1O
Standard InChI: InChI=1S/C7H9NO3/c1-4-6(10)7(11)5(3-9)2-8-4/h2,9-10H,3H2,1H3,(H,8,11)
Standard InChI Key: ZHTYLJBFAGOFTI-UHFFFAOYSA-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: 155.15 | Molecular Weight (Monoisotopic): 155.0582 | AlogP: 0.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: 3.91 | CX LogP: -0.49 | CX LogD: -0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.54 | Np Likeness Score: 0.45 |
| 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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