Molecular Details

DICL_CP_0393920 - 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0393920

PubChem CID

5281881

Molecular Formula

C₂₃H₂₅F₃N₂OS

Molecular Weight

434.527 g/mol

Synonyms/Alias

[Flupentixol; cis-Flupentixol; Fluanxol; cis-(Z)-Flupenthixol; FLUPENTHIXOL; Fluxanxol; Emergil; cis-Flupenthixol; Siplaril; Siplarol; ALPHA-FLUPENTHIXOL; 53772-82-0; Zuflupentixol; LC 44; Flupenthixo...[Flupentixol; cis-Flupentixol; Fluanxol; cis-(Z)-Flupenthixol; FLUPENTHIXOL; Fluxanxol; Emergil; cis-Flupenthixol; Siplaril; Siplarol; ALPHA-FLUPENTHIXOL; 53772-82-0; Zuflupentixol; LC 44; Flupenthixole; 2709-56-0; FA0UYH6QUO; 2-[4-[(3Z)-3-[2-(Trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol; Fluphenthixol; cis-(Z)-Flupenthixol dihydrochloride; DTXSID9046310; CHEBI:10454; N 7009; N-7009; 4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol; 4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol; 1-Piperazineethanol; 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-; 1-Piperazineethanol; 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-; (Z)-; NCGC00162179-02; 1-Piperazineethanol; 4-(3-(2-(trifluoromethyl)thioxanthen-9-ylidene)propyl)-; (Z)-4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]piperazine-1-ethanol; DTXCID7026310; MLS001332581; Flupentixolum [INN-Latin]; (Z)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazine-1-ethanol; 1-Piperazineethanol; 4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-; 2-Trifluoromethyl-9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene)thioxanthene; 4-[3-[2-(trifluoromethyl)-9h-thioxanthen-9-ylidene]propyl]-1-piperazineethanol; CAS-53772-82-0; UNII-FA0UYH6QUO; SMR000875208; EINECS 220-304-9; EINECS 258-756-4; Flupentixolo; Flurentixol; Flupentixol [INN:BAN:DCF]; cis flupenthixol; (Z)-flupentixol; 1-Piperazineethanol; 4-[(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-; 2-Trifluoromethyl-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]thioxanthene; cis(Z)Flupenthixol; 1-PIPERAZINEETHANOL; 4-((3Z)-3-(2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE)PROPYL)-; Depixol (TN); Flupentixol (INN); Z-FLUPENTHIXOL; Z-FLUPENTIXOL; Prestwick2_000340; Prestwick3_000340; Biomol-NT_000021; FLUPENTIXOL; (Z)-; (Z)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol; .ALPHA.-FLUPENTHIXOL; UNII-21HMQ851IS; Lopac0_000528; SCHEMBL34200; BSPBio_000379; GTPL948; CHEMBL54661; 21HMQ851IS; BPBio1_000417; BPBio1_001183; BDBM79172; (Z)-2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol; cid_10140115; LC-44; Tox21_112003; Tox21_112003_1; CCG-204618; DB00875; SDCCGSBI-0050511.P002; NCGC00162179-01; NCGC00162179-03; NCGC00162179-04; NCGC00162179-05; NCGC00162179-06; NCGC00162179-08; NCGC00162179-12; DB-322128; NS00010409; D01044; EN300-21702589; L000972; Q420350; W-107130; BRD-K70487031-001-01-0; (Z)-2-(4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethanol; 2-(4-(3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl)-1-piperazinyl)ethanol #; 2-Trifluoromethyl-9-(3-(4-(.beta.-hydroxyethyl)-1-piperazinyl)propylidene)thioxanthene; (Z)-4-[3-[2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE]PROPYL ]PIPERAZINE-1-ETHANOL; 2-(4-{3-[(9Z)-2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE]PROPYL}PIPERAZIN-1-YL)ETHAN-1-OL; 2-[4-[(3Z)-3-[2-(trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol;hydrochloride; 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazino]ethanol;hydrochloride; 4-((3Z)-3-(2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE)PROPYL)-1-PIPERAZINEETHANOL]

InChI Key

NJMYODHXAKYRHW-DVZOWYKESA-N

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...

IUPAC Name

2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

CAS Number

53772-82-0

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

55 58 0 0 0 0 0 0 0 0999 V2000
2.5737 1.5115 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 1.3169 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -0.113...

Download SDF File (4681 bytes)

Experimental Data

Activity Data

Target Ion Channel

Voltage-gated proton channel (Hv1)

Uniprot Accession Number

Q3U2S8

Function

Inhibitor

Species

Mus musculus (Mouse)

IC₅₀

IC₅₀: 6600 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.3

Holding Potential

−70 mV mV

Temperature

22–24 °C

Test Method

Patch-clamping

Test Species

Not specified

Binding Information

Binding Site

Transmembrane domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.ejphar.2016.03.009

URL

N/A (Not available)

PMID

26945819

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

4.6017

Complexity

113.6708

TPSA (Å²)

26.71

H-Bond Donors

H-Bond Acceptors

Ring Count

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