Structure

InChI Key ITPDYQOUSLNIHG-UHFFFAOYSA-N
Smiles CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChI
InChI=1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30ClI2NO3
Molecular Weight 681.78
AlogP 6.94
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 42.68
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
HERG blocker BLOCKER DailyMed Wikipedia Wikipedia Wikipedia Wikipedia

Target Conservation

Protein: HERG

Description: Potassium voltage-gated channel subfamily H member 2

Organism : Homo sapiens

Q12809 ENSG00000055118

Cross References

Resources Reference
ChEBI 2664
ChEMBL CHEMBL1083993
FDA SRS 976728SY6Z
SureChEMBL SCHEMBL41348