IBUTILIDE

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Synonyms:	Ibutilide
Status:	Approved (1995)
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
ATC:	C01BD05
UNII:	2436VX1U9B

Structure


InChI Key	ALOBUEHUHMBRLE-UHFFFAOYSA-N
Smile	CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChI	InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H36N2O3S
Molecular Weight	384.59
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

	Primary Target
K_v11.1

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	10-20	-	-	-
Ion channel Voltage-gated ion channel Voltage-gated calcium channel	-	62500	-	-	-

Indications

Mesh Heading	Maximum Phase	Mesh ID	Reference

Related Entries

MCS

Target Level :

Level 3

Level 4

Level 5

Level 6

Extend :

Indication

Mechanism of Action

Primary Target

Target Level

Cross References

Resources	Reference
CAS NUMBER	122647-31-8
ChEBI	5856
ChEMBL	CHEMBL533
DrugBank	DB00308
DrugCentral	1412
FDA SRS	2436VX1U9B
Human Metabolome Database	HMDB0014453
Guide to Pharmacology	7200
KEGG	C07753
PharmGKB	PA449958
PubChem	60753
SureChEMBL	SCHEMBL3719856

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