EcoDrugPlus


Synonyms	.beta.-flupenthixol E-flupenthixol E-flupentixol Flupenthixol Flupentixol, (e)- Flupentixole Trans-flupenthixol Trans-flupentixol
Status
Molecule Category	Free-form
UNII	895OJP78MJ
EPA CompTox	DTXSID50110027


InChI Key	NJMYODHXAKYRHW-BLLMUTORSA-N
Smiles	OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChI	InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+

Property Name	Value
Molecular Formula	C23H25F3N2OS
Molecular Weight	434.53
AlogP	4.6
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	26.71
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	30.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor	-	-	-	18-37.8	-
Membrane receptor	-	14.79	-	18-37.8	-
Transporter Electrochemical transporter	-	-	-	-	72

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Staphylococcus aureus	-	-	-	-	72

Resources	Reference
ChEMBL	CHEMBL42055
FDA SRS	895OJP78MJ
Guide to Pharmacology	968
SureChEMBL	SCHEMBL414352
ZINC	ZINC000028643021

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

E-FLUPENTIXOL

Structure

Physicochemical Descriptors

Pharmacology

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