TETRAHYDROZOLINE

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Search structure


Synonyms	Caltheon Tetrahydrozoline Tetryzoline Tyzine
Status
Molecule Category	UNKNOWN
UNII	P7M4KML3S8
EPA CompTox	DTXSID1047861


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

Structure


InChI Key	BYJAVTDNIXVSPW-UHFFFAOYSA-N
Smiles	c1ccc2c(c1)CCCC2C1=NCCN1
InChI	InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16N2
Molecular Weight	200.28
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	24.39
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Binding affinity against Alpha-2 adrenergic receptor is the ability to inhibit the specific [3H]clonidine binding (0.4 nM) to rat isolated brain membranes by 50% was reported; 3.0*10e-8	None	30.0 nM
Displacement of [3H]clonidine from alpha-adrenergic receptor in rat brain	Rattus norvegicus	11.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	17.25 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.05 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.05 %

Cross References

Resources	Reference
ChEBI	28674
ChEMBL	CHEMBL1266
DrugBank	DB06764
DrugCentral	3591
FDA SRS	P7M4KML3S8
KEGG	C07912
PubChem	5419
SureChEMBL	SCHEMBL34760

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).