Details of the Drug

General Information of Drug (ID: DME0TC8)

Drug Name
LOMERIZINE
Synonyms
lomerizine; 101477-55-8; Lomerizine [INN]; UNII-DEE37CY4VO; 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine; C27H30F2N2O3; DEE37CY4VO; CHEMBL29188; Terranas; 1-(Bis(p-fluorophenyl)methyl)-4-(2,3,4-trimethoxybenzyl)piperazine; 1-(Bis(p-fluorophenyl)-methyl)-4-(2,3,4-trimethoxybenzyl)piperazine; NCGC00164543-01; iomerizine; 1-(2,3,4-trimethoxybenzyl)-4-[bis(4-fluorophenyl)methyl]piperazine; 1-(2,3,4-trimethoxybenzyl)-4-(bis(4-fluorophenyl)methyl)piperazine; AC1Q4NME
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 468.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H30F2N2O3
IUPAC Name
1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
Canonical SMILES
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC
InChI
InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3
InChIKey
JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3949
ChEBI ID
CHEMBL29188
CAS Number
101477-55-8
UNII
DEE37CY4VO
DrugBank ID
DB14065
TTD ID
D0N3ZJ
VARIDT ID
DR00649
INTEDE ID
DR0969
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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
Sodium channel unspecific (NaC) TTRK8B9 NOUNIPROTAC Inhibitor [2]
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Inhibitor [3]
Voltage-gated sodium channel alpha Nav1.5 (SCN5A) TTZOVE0 SCN5A_HUMAN Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Medicinal chemistry of neuronal voltage-gated sodium channel blockers. J Med Chem. 2001 Jan 18;44(2):115-37.
3 Synthesis and SAR of novel 2-arylthiazolidinones as selective analgesic N-type calcium channel blockers. Bioorg Med Chem Lett. 2007 Feb 1;17(3):662-7.
4 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.