EcoDrugPlus


Synonyms	Pentoxyverine
Status
Molecule Category	Free-form
UNII	32C726X12W
EPA CompTox	DTXSID9022734


InChI Key	CFJMRBQWBDQYMK-UHFFFAOYSA-N
Smiles	CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
InChI	InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

Property Name	Value
Molecular Formula	C20H31NO3
Molecular Weight	333.47
AlogP	3.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	38.77
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S28 family	-	32	-	-	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor	-	-	-	76-167	-
Membrane receptor	-	-	-	11-129	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cavia porcellus	-	-	-	19.5	-
Homo sapiens	-	-	-	76-129	-
Mus musculus	765	-	-	-	-
Rattus norvegicus	-	32	-	11-894	-

Resources	Reference
ChEBI	94484
ChEMBL	CHEMBL73234
DrugBank	DB11186
DrugCentral	494
FDA SRS	32C726X12W
SureChEMBL	SCHEMBL67879
ZINC	ZINC000003830375

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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