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]
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
CHEMBL42055
CAS Number
53772-85-3
TTD ID
D0M4RW
VARIDT ID
DR01294
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) 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) 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.