Details of the Drug

General Information of Drug (ID: DM5ZTJL)

Drug Name
Calmidazolium
Synonyms
Calmidazolium ion; 95013-41-5; CHEBI:75400; R24571; MLS002172477; CHEMBL1208858; SMR001254103; SR-01000075486; Probes1_000251; Probes2_000292; Lopac0_000272; methoxy]ethyl]-1H-imidazolium; cid_644274; SCHEMBL8224791; CHEMBL1229168; BDBM76238; DTXSID30915173; BDBM50323389; HSCI1_000319; CCG-204367; NCGC00015233-02; NCGC00015233-03; NCGC00015233-04; NCGC00015233-08; NCGC00162113-01; NCGC00167775-01; 1-(Bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-1H-imidazolium; 1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium; 1-[bis(4-chlorophenyl)methyl]-3-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazol-3-ium; 1H-Imidazolium, 1-(bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-; SR-01000075486-7; SR-01000075486-8; BRD-A26199074-003-01-2; Q27145276; 3-[bis(4-chlorophenyl)methyl]-1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl); 1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium;chloride; 1-[Bis(4-chlorophenyl)methyl]-3-{2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl}-1H-imidazol-3-ium
Indication
Disease Entry ICD 11 Status REF
Huntington disease 8A01.10 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 652.2
Logarithm of the Partition Coefficient (xlogp) 10
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C31H23Cl6N2O+
IUPAC Name
1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium
Canonical SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl
InChI
InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1
InChIKey
CTKNMSVWMRRCPW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2531
ChEBI ID
CHEBI:75400
CAS Number
95013-41-5
TTD ID
DW56QV
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calmodulin (CALM) TTV3NH6 CALM1_HUMAN ; CALM2_HUMAN ; CALM3_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Huntington disease
ICD Disease Classification 8A01.10
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Calmodulin (CALM) DTT CALM 6.44E-01 0.09 0.15
Calmodulin (CALM) DTT CALM 5.89E-01 -3.28E-04 -1.09E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Calmidazolium Chloride and Its Complex with Serum Albumin Prevent Huntingtin Exon1 Aggregation. Mol Pharm. 2018 Aug 6;15(8):3356-3368.
2 Calmidazolium evokes high calcium fluctuations in Plasmodium falciparum. Cell Signal. 2016 Mar;28(3):125-135.