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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:94682
CAS Number: 101477-55-8
DrugBank ID: DB14065
TTD ID: D0N3ZJ
VARIDT ID: DR00649
INTEDE ID: DR0969

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]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.