THONZONIUM BROMIDE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: JI2B19CR0R

Structure
InChI Key WBWDWFZTSDZAIG-UHFFFAOYSA-M
Smile CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.[Br-]
InChI
InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H55BrN4O
Molecular Weight 591.72
AlogP 8.05
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 22.0
Polar Surface Area 38.25
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
11200-11200 - - - -
Unclassified protein
- - - - 98-100

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1200883
EPA CompTox DTXSID1045326
FDA SRS JI2B19CR0R
PubChem 11102
SureChEMBL SCHEMBL60801
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