ContaminantDB: Mizolastine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:57:59 UTC

Update Date

2026-03-26 20:13:39 UTC

Accession Number

CHEM019262

Identification

Common Name

Mizolastine

Class

Small Molecule

Description

Mizolastine is under investigation in clinical trial NCT01928316 (A Bioequivalence Study of Domestic (Made in China) and Imported Mizolastine Tablets in Healthy Volunteers).

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Mizollen	Kegg
Mistalin	MeSH
Mistamine	MeSH
Mizolen	MeSH
Zolim	MeSH
Zolistan	MeSH
MKC 431	HMDB
SL 850324	HMDB
Mizolastine	HMDB, MeSH
Galderma brand OF mizolastine	MeSH, HMDB
Sanofi synthelabo brand OF mizolastine	MeSH, HMDB
Allphar brand OF mizolastine	MeSH, HMDB
Novag brand OF mizolastine	MeSH, HMDB
Schwarz brand OF mizolastine	MeSH, HMDB

Chemical Formula

C₂₄H₂₅FN₆O

Average Molecular Mass

432.503 g/mol

Monoisotopic Mass

432.207 g/mol

CAS Registry Number

108612-45-9

IUPAC Name

2-[(1-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl)(methyl)amino]pyrimidin-4-ol

Traditional Name

zolim

SMILES

CN(C1CCN(CC1)C1=NC2=CC=CC=C2N1CC1=CC=C(F)C=C1)C1=NC=CC(O)=N1

InChI Identifier

InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)

InChI Key

PVLJETXTTWAYEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Dialkylarylamine
Aminopyrimidine
Fluorobenzene
Hydroxypyrimidine
Halobenzene
Aminoimidazole
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Piperidine
Pyrimidine
Benzenoid
Imidazole
Azole
Heteroaromatic compound
Azacycle
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	4.63	ALOGPS
logP	5.11	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	5.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.45 m³·mol⁻¹	ChemAxon
Polarizability	46.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4i-0011900000-375df4a855e43dfec509	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-001i-0721900000-53e1c9b1a9ae2a2a816d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-0011900000-375df4a855e43dfec509	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-056s-1924000000-3222d3ee56cb73f00360	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-0721900000-53e1c9b1a9ae2a2a816d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0001900000-0e5d2656f8bcd8e6fa1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0202900000-d6b156878fd68891b0b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-6910000000-f017d9c52b7afbdc1c46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-fc483485f696bcdee646	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-7305900000-bbc66768aebdabf20515	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9300000000-61079a3121742b38570e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-81d17ba50274d8e0b8f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1002900000-c509b3df8a551503dcfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-2329600000-fc9cc2eac19fd4b77f44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-4ed9034a988b18f0c28d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-aef04151f343101f583a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0329100000-c701769d627b3e3134e9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB12523

HMDB ID

HMDB0240233

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Mizolastine

Chemspider ID

59315

ChEBI ID

Not Available

PubChem Compound ID

65906

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Mizolastine (CHEM019262)

Structure for CHEM019262: Mizolastine