Almitrine (CHEM022310)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (26)XML
Record Information
Version1.0
Creation Date2016-05-25 18:27:43 UTC
Update Date2026-08-22 06:29:02 UTC
Accession NumberCHEM022310
Identification
Common NameAlmitrine
ClassSmall Molecule
DescriptionAlmitrine is an organic compound with the formula C26H29F2N7 and an average molecular weight of 477.55 g/mol. Almitrine belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. It is recorded as a binder of the protein target sodium/potassium-transporting ATPase subunit alpha-1 (ATP1A1). Regarding environmental presence, it has been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
Contaminant Type
  • Human Neurotoxin
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazineChEBI
AlmitrinaChEBI
AlmitrinumChEBI
Almitrine bismesylateHMDB
Almitrine dimesylateHMDB
Servier brand OF almitrine dimesilateHMDB
Almitrine bis(methanesulfonate)HMDB
VectarionHMDB
Euthérapie brand OF almitrine dimesilateHMDB
Monomesylate, almitrineHMDB
Almitrine monomesylateHMDB
Chemical FormulaC26H29F2N7
Average Molecular Mass477.552 g/mol
Monoisotopic Mass477.245 g/mol
CAS Registry Number27469-53-0
IUPAC Name6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-N2,N4-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine
Traditional Namealmitrine
SMILESFC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1
InChI IdentifierInChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)
InChI KeyOBDOVFRMEYHSQB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • N-arylpiperazine
  • Dialkylarylamine
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Halobenzene
  • Fluorobenzene
  • Secondary aliphatic/aromatic amine
  • Aralkylamine
  • N-aliphatic s-triazine
  • N-alkylpiperazine
  • Aryl fluoride
  • Piperazine
  • Aryl halide
  • 1,4-diazinane
  • Triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
Pathways
NameSMPDB LinkKEGG Link
Almitrine Drug Metabolism Action PathwaySMP0143763 Not Available
Almitrine Predicted Metabolism PathwaySMP0174775 Not Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.9ALOGPS
logP6.05ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.27ChemAxon
pKa (Strongest Basic)7.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity140.88 m³·mol⁻¹ChemAxon
Polarizability51.12 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-0096200000-41257a678ccba5a72f46Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1000900000-be1c41fd8c662996a030Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-8011900000-5e85f712e4187bd2fd83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9225000000-d21bf327498d2000746aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1000900000-e3e136edc21c164d0882Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0550-5114900000-d3711393e650233f9007Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-4749100000-4ac637bcab2b8a98bc75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-11d22de4e97087d1fcb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0010900000-6da6380e9d3d9932fdf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0191000000-517afe0139803fe56ae1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-fd80bb6e613003d0b81eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00os-1102900000-bb418b0606dbb4011ceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w4m-4469700000-ed9a7153ae99932369a3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB01430
HMDB IDHMDB0015499
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAlmitrine
Chemspider ID31235
ChEBI ID53778
PubChem Compound ID33887
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available