BROMHEXINE


Synonyms	Bromhexine Fluibron
Status
Molecule Category	UNKNOWN
ATC	R05CB02
UNII	Q1J152VB1P
EPA CompTox	DTXSID6022686


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

Structure


InChI Key	OJGDCBLYJGHCIH-UHFFFAOYSA-N
Smiles	CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChI	InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H20Br2N2
Molecular Weight	376.14
AlogP	4.56
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.26
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)	None	61.0 nM	DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)	None	25.0 nM
DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)	Rattus norvegicus	59.0 nM	DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)	Rattus norvegicus	36.0 nM
DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)	None	195.8 nM

Related Entries

Cross References

Resources	Reference
ChEBI	77032
ChEMBL	CHEMBL253376
DrugBank	DB09019
DrugCentral	402
FDA SRS	Q1J152VB1P
Guide to Pharmacology	11218
PubChem	2442
SureChEMBL	SCHEMBL19059
ZINC	ZINC000000608220

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).