General Information of the Compound
Compound ID
CP0146498
Compound Name
2-((1-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-yl)piperidin-4-yl)(methyl)amino)pyrimidin-4(3H)-one
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Synonyms
2-((1-(1-(p-Fluorobenzyl)-2-benzimidazolyl)-4-piperidyl)methylamino)-4(3H)-pyrimidinone
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one
Allphar brand of mizolastine
Galderma brand of mizolastine
MKC-431
Mistalin
Mistamine
Mizolastina
Mizolastina [INN-Spanish]
Mizolastine
Mizolastine (JAN/INN)
Mizolastine [INN]
Mizolastinum
Mizolastinum [INN-Latin]
Mizolen
Mizollen
Mizollen (TN)
Novag brand of mizolastine
SL 85.0324
SL-85.0324
Sanofi Synthelabo brand of mizolastine
Schwarz brand of mizolastine
Zolim
Zolistam
Zolistan
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Structure
Formula
C24H25FN6O
Molecular Weight
432.503
Canonical SMILES
CN(C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1)c1nccc(=O)[nH]1
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InChI
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)
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InChIKey
PVLJETXTTWAYEW-UHFFFAOYSA-N
CAS
108612-45-9
Physicochemical Property
logP
3.4122
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
70.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 65906
SID: 14856657
ChEMBL ID
CHEMBL94454
DrugBank ID
DB12523
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 18837.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01206, Histamine H1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000386 Flp-In-CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000386 Flp-In-CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
IC50 = 350 nM
   TI
   LI
   LO
   TS
2
IC50 = 441 nM
   TI
   LI
   LO
   TS
3
Ki = 7258 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 354.81 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 436.52 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 436.52 nM
Clinical Information about the Compound
Drug 1 ( Mizolastine )
Drug Name Mizolastine
Indication
Allergic rhinitis
Approved
Target(s)
Histamine H1 receptor (H1R)
Antagonist