Details of the Drug

General Information of Drug (ID: DMELB5S)

Drug Name

FLUPENTIXOLE

Synonyms

(E)-Flupenthixol; beta-Flupenthixol; trans-flupenthixol; trans-(E)-Flupentixol; trans-Flupentixol; 53772-85-3; EINECS 258-759-0; UNII-895OJP78MJ; Flupentiol; 2709-56-0; 895OJP78MJ; Flupenthixol, Beta; FLUPENTHIXOL, Alpha; 1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, (E)-; (E)-4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol; 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

434.5

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H25F3N2OS
IUPAC Name: 2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
Canonical SMILES: C1CN(CCN1CC/C=C/2\\C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
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+
InChIKey: NJMYODHXAKYRHW-BLLMUTORSA-N

Cross-matching ID

PubChem CID: 5281878
ChEBI ID: CHEBI:93235
CAS Number: 53772-85-3
TTD ID: D0M4RW
VARIDT ID: DR01294

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 3A receptor (HTR3A)	TTPC4TU	5HT3A_HUMAN	Inhibitor	[1]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 3A receptor (HTR3A)	DTT	HTR3A	6.60E-01	1.08E-02	0.04
P-glycoprotein 1 (ABCB1)	DTP	P-GP	3.90E-01	4.90E-02	8.40E-02

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors. Eur J Med Chem. 2009 Jun;44(6):2667-72.
2	Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.