THIETHYLPERAZINE MALEATE

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Search structure


Trade Names	TORECAN
Synonyms	GS-95 NSC-130044 Thiethylperazine dimaleate Thiethylperazine maleate Thietylperazine maleate Torecan
Status
Molecule Category	Mixture
UNII	RUK64CF26E


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

Structure


InChI Key	RVBRTNPNFYFDMZ-SPIKMXEPSA-N
Smiles	CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;25-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;21-2H,(H,5,6)(H,7,8)/b;2*2-1-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H37N3O8S2
Molecular Weight	631.77
AlogP	5.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	9.72
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Pharmacology

Mechanism of Action	Action	Reference
Dopamine D2 receptor antagonist	ANTAGONIST	ISBN PubMed


Protein: Dopamine D2 receptor Description: D(2) dopamine receptor Organism : Homo sapiens P14416 ENSG00000149295

Assay Description	Organism	Bioactivity	Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	0.98 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-1.931 %
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	-0.32 %		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	-0.32 %

Cross References

Resources	Reference
ChEBI	32216
ChEMBL	CHEMBL3989478
FDA SRS	RUK64CF26E
Guide to Pharmacology	7306
KEGG	C07132
PubChem	5282398
SureChEMBL	SCHEMBL41676
ZINC	ZINC22446674

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).