TRAMIPROSATE

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Search structure


Synonyms	3-aminopropane sulfonic acid Acamprosate related compound a NC-758 NSC-77071 Tramiprosate
Status
Molecule Category	UNKNOWN
UNII	5K8EAX0G53
EPA CompTox	DTXSID80190352


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

Structure


InChI Key	SNKZJIOFVMKAOJ-UHFFFAOYSA-N
Smiles	NCCCS(=O)(=O)O
InChI	InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C3H9NO3S
Molecular Weight	139.18
AlogP	-0.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	80.39
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	8.0

Bioactivity

Mechanism of Action	Action	Reference
Beta amyloid A4 protein stabiliser	STABILISER	PubMed PubMed


Protein: Beta amyloid A4 protein Description: Amyloid-beta precursor protein Organism : Homo sapiens P05067 ENSG00000142192

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor	-	300	-	-	-
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	18
Membrane receptor Family C G protein-coupled receptor Small molecule receptor (family C GPCR) Neurotransmitter receptor (family C GPCR) GABA-B receptor	-	2000-30000	-	-	-
Membrane receptor	-	2000-30000	-	-	-

Assay Description	Organism	Bioactivity	Reference
Binding affinity against Gamma-aminobutyric acid A receptor in rat brain synaptosomes after 30 minutes	Rattus norvegicus	300.0 nM
Inhibition of human ERG in HEK293 cells at 10 uM by patch clamp assay relative to control	Homo sapiens	18.0 %
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	-1.07 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	42.11 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	19.47 %
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	-0.03 %		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	-0.16 %		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	-0.03 %		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	-0.16 %

Cross References

Resources	Reference
ChEBI	1457
ChEMBL	CHEMBL149082
DrugBank	DB06527
FDA SRS	5K8EAX0G53
KEGG	C03349
PDB	A20
PubChem	1646
SureChEMBL	SCHEMBL26759
ZINC	ZINC000001529636

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).