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

ID: ALA408488

Chembl Id: CHEMBL408488

Cas Number: 60766-57-6

PubChem CID: 13703975

Max Phase: Preclinical

Molecular Formula: C6H10BrNO4

Molecular Weight: 240.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)OCC(Br)([N+](=O)[O-])CO1

Standard InChI:  InChI=1S/C6H10BrNO4/c1-5(2)11-3-6(7,4-12-5)8(9)10/h3-4H2,1-2H3

Standard InChI Key:  JPAOVDVRWCPYCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA408488

   5-Bromo-2,2-dimethyl-5-nitro-1,3-dioxane

Molecule Features

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

Calculated Properties

Molecular Weight: 240.05

Molecular Weight (Monoisotopic): 238.9793

AlogP: 1.14

#Rotatable Bonds: 1

Polar Surface Area: 61.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.30

Np Likeness Score: 0.46

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

Source(1):

• Scientific Literature