BENZIODARONE


Synonyms	Amplivix Benziodarone L 2329 L-2329 NSC-82133
Status
Molecule Category	UNKNOWN
ATC	C01DX04
UNII	75CL65GTYR
EPA CompTox	DTXSID1046134


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CZCHIEJNWPNBDE-UHFFFAOYSA-N
Smiles	CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChI	InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H12I2O3
Molecular Weight	518.09
AlogP	5.14
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.44
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	22.0

Bioactivity

Mechanism of Action	Action	Reference
Calmodulin inhibitor	INHIBITOR	PubMed PubMed PubMed PubMed PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Unclassified protein	-	-	8000	-	-

Assay Description	Organism	Bioactivity
PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)	None	1.0 nM
PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)	None	3.0 nM
PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)	None	3.0 nM
PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)	None	1.0 nM
PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)	None	3.0 nM
PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)	None	1.0 nM
PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)	None	3.0 nM
PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)	None	1.0 nM

Related Entries

Cross References

Resources	Reference
ChEBI	135814
ChEMBL	CHEMBL232201
DrugBank	DB13277
DrugCentral	321
FDA SRS	75CL65GTYR
PubChem	6237
SureChEMBL	SCHEMBL308541
ZINC	ZINC000003875456

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).