ID: ALA3277910
Chembl Id: CHEMBL3277910
Cas Number: 53514-73-1
PubChem CID: 414636
Max Phase: Preclinical
Molecular Formula: C8H8F3NO2
Molecular Weight: 207.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(CO)c(C(F)(F)F)c1O
Standard InChI: InChI=1S/C8H8F3NO2/c1-4-7(14)6(8(9,10)11)5(3-13)2-12-4/h2,13-14H,3H2,1H3
Standard InChI Key: YYEAXFSAZDBXER-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: 207.15 | Molecular Weight (Monoisotopic): 207.0507 | AlogP: 1.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.86 | CX Basic pKa: 5.41 | CX LogP: 0.69 | CX LogD: 0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -0.13 |
| 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] |
Source(1):
