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4-Bromo-3-hydroxy-5-(hydroxymethyl)-2-methylpyridine Hydrobromide ID: ALA3277908
Chembl Id: CHEMBL3277908
PubChem CID: 90680077
Max Phase: Preclinical
Molecular Formula: C7H9Br2NO2
Molecular Weight: 218.05
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Br.Cc1ncc(CO)c(Br)c1O
Standard InChI: InChI=1S/C7H8BrNO2.BrH/c1-4-7(11)6(8)5(3-10)2-9-4;/h2,10-11H,3H2,1H3;1H
Standard InChI Key: CPEOMZODTVBJDB-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 218.05Molecular Weight (Monoisotopic): 216.9738AlogP: 1.35#Rotatable Bonds: 1Polar Surface Area: 53.35Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.65CX Basic pKa: 4.62CX LogP: 0.58CX LogD: 0.40Aromatic Rings: 1Heavy Atoms: 11QED Weighted: 0.75Np Likeness Score: 0.40
References 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 ]