Details of the Drug

General Information of Drug (ID: DMS9PZ7)

Drug Name
1-(1-(4-FLUOROPHENYL)-2-(2-(TRIFLUOROMETHOXY)PHENYL)ETHYL)PIPERAZINE (ENANTIOMERIC MIX)
Synonyms
CHEMBL1084033; 1-(1-(4-FLUOROPHENYL)-2-(2-(TRIFLUOROMETHOXY)PHENYL)ETHYL)PIPERAZINE (ENANTIOMERIC MIX); SCHEMBL5447674; BDBM50319830; 1-(1-(4-fluorophenyl)-2-(2-(trifluoromethoxy)phenyl)ethyl)piperazine; (-)-1-(1-(4-fluorophenyl)-2-(2-(trifluoromethoxy)phenyl)ethyl)piperazine
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) 368.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H20F4N2O
IUPAC Name
1-[1-(4-fluorophenyl)-2-[2-(trifluoromethoxy)phenyl]ethyl]piperazine
Canonical SMILES
C1CN(CCN1)C(CC2=CC=CC=C2OC(F)(F)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H20F4N2O/c20-16-7-5-14(6-8-16)17(25-11-9-24-10-12-25)13-15-3-1-2-4-18(15)26-19(21,22)23/h1-8,17,24H,9-13H2
InChIKey
SQSFWPVYWBTHEX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46890532
TTD ID
D08EKQ
VARIDT ID
DR01011

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Second generation N-(1,2-diphenylethyl)piperazines as dual serotonin and noradrenaline reuptake inhibitors: improving metabolic stability and reduc... Bioorg Med Chem Lett. 2010 Jun 15;20(12):3788-92.