ID: ALA3277912
Chembl Id: CHEMBL3277912
PubChem CID: 90680081
Max Phase: Preclinical
Molecular Formula: C7H9BrClNO3
Molecular Weight: 234.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(O)c(Br)c(CO)c[n+]1[O-].Cl
Standard InChI: InChI=1S/C7H8BrNO3.ClH/c1-4-7(11)6(8)5(3-10)2-9(4)12;/h2,10-11H,3H2,1H3;1H
Standard InChI Key: NHKKZBBGCCHYQW-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: 234.05 | Molecular Weight (Monoisotopic): 232.9688 | AlogP: 0.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.27 | CX Basic pKa: 0.76 | CX LogP: -0.62 | CX LogD: -2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: 0.72 |
| 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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