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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
Associated Targets(Human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 288.10 | Molecular Weight (Monoisotopic): 286.9793 | AlogP: 2.10 | #Rotatable Bonds: 2 |
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: 2.81 | CX LogD: 2.81 |
Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.36 | Np 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] |