GLYCOPYRRONIUM

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Search structure


Synonyms	Glycopyrrolate cation Glycopyrrolate ion Glycopyrronium Glycopyrronium cation Glycopyrronium ion Glycopyrronium, erythro-
Status
Molecule Category	Free-form
ATC	D11AA01
UNII	A14FB57V1D
EPA CompTox	DTXSID2048165


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

Structure


InChI Key	ANGKOCUUWGHLCE-UHFFFAOYSA-N
Smiles	C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChI	InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H28NO3+
Molecular Weight	318.44
AlogP	2.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs	Homo sapiens	0.2512 nM
Displacement of [3H]NMS from recombinant human M2 receptor expressed in CHO-K1 cells after 16 hrs	Homo sapiens	0.1585 nM
Antagonist potency at M3 receptor in Dunkin Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 hr by organ-bath technique	Cavia porcellus	0.5012 nM
Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method	Homo sapiens	0.1259 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	-3.23 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	10.79 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	11.91 %
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	-0.13 %		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	0.35 %		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	0.35 %		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	-0.13 %

Related Entries

Cross References

Resources	Reference
ChEBI	94449
ChEMBL	CHEMBL1201335
DrugBank	DB00986
DrugCentral	4302
FDA SRS	A14FB57V1D
Human Metabolome Database	HMDB0015121
Guide to Pharmacology	7459
PharmGKB	PA164754882
PubChem	9933193
SureChEMBL	SCHEMBL133002

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).