IBUTILIDE FUMARATE

Search structure
Trade Names:
Synonyms:
Status: Approved (1995)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 9L5X4M5L6I

Structure
InChI Key PCIOHQNIRPWFMV-WXXKFALUSA-N
Smile CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H76N4O10S2
Molecular Weight 885.24
AlogP 4.16
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 69.64
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Action Mechanism of Action Reference
BLOCKER HERG blocker
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -3.67-30.42

Related Entries

MCS

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Cardiac disorders
50.0
Injury, poisoning and procedural complications
25.0
Investigations
25.0

Cross References

Resources Reference
ChEBI 5857
ChEMBL CHEMBL2355456
EPA CompTox DTXSID8048652
FDA SRS 9L5X4M5L6I
Guide to Pharmacology 7200
KEGG C07753
PubChem 5281065
SureChEMBL SCHEMBL42073
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