5-bromo-5-nitro-2-phenyl-1,3-dioxane

ID: ALA259345

Chembl Id: CHEMBL259345

PubChem CID: 13088125

Max Phase: Preclinical

Molecular Formula: C10H10BrNO4

Molecular Weight: 288.10

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])C1(Br)COC(c2ccccc2)OC1

Standard InChI:  InChI=1S/C10H10BrNO4/c11-10(12(13)14)6-15-9(16-7-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2

Standard InChI Key:  MTAMEGDGUHKHET-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

KCNA1 Tclin Voltage-gated potassium channel subfamily A member 1/beta-1 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNA1 Tclin Voltage-gated potassium channel subunit Kv1.1 (248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNA4 Tclin Voltage-gated potassium channel subunit Kv1.4 (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCND2 Tclin Potassium voltage-gated channel subfamily D member 2 (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 288.10Molecular Weight (Monoisotopic): 286.9793AlogP: 2.10#Rotatable Bonds: 2
Polar Surface Area: 61.60Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.81CX LogD: 2.81
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.36Np Likeness Score: -0.05

References

1. Lu Q, Peevey J, Jow F, Monaghan MM, Mendoza G, Zhang H, Wu J, Kim CY, Bicksler J, Greenblatt L, Lin SS, Childers W, Bowlby MR..  (2008)  Disruption of Kv1.1 N-type inactivation by novel small molecule inhibitors (disinactivators).,  16  (6): [PMID:18226531] [10.1016/j.bmc.2007.12.031]

Source