DROXIDOPA

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Search structure


Trade Names	NORTHERA
Synonyms	DOPS Droxidopa L-DOPS L-threo-dops Northera
Status
Molecule Category	UNKNOWN
ATC	C01CA27
UNII	J7A92W69L7


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

Structure


InChI Key	QXWYKJLNLSIPIN-JGVFFNPUSA-N
Smiles	N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1
InChI	InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H11NO5
Molecular Weight	213.19
AlogP	-0.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	124.01
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	15.0

Bioactivity

Mechanism of Action	Action	Reference
Adrenergic receptor agonist	AGONIST	PubMed FDA

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2	4-3200	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis	Homo sapiens	4.0 nM
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	-6.01 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-15.22 %
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	-0.16 %

Related Entries

Cross References

Resources	Reference
ChEBI	31524
ChEMBL	CHEMBL2103827
DrugBank	DB06262
DrugCentral	971
FDA SRS	J7A92W69L7
Guide to Pharmacology	7391
PubChem	92974
SureChEMBL	SCHEMBL134299
ZINC	ZINC000001482049

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).