General Information of the Compound
Compound ID
CP0372898
Compound Name
4-(2-(4-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-ylamino)piperidin-1-yl)ethyl)phenol
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Synonyms
4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol
73736-50-2
AC1L4F06
AKOS030240026
BDBM50131433
CHEMBL60796
CTK8G2140
DESMETHEYLASTEMIZOLE
DTXSID10224058
Demethylastemizole
Desmethylasteizole
Desmethylastemizole
FT-0666079
L460QHM1YN
LAGYWHSFHIMTPE-UHFFFAOYSA-N
O-Demethylastemizole
O-Desmethyl Astemizole
O-Desmethylastemizole
Phenol, 4-(2-(4-((1-((4-fluorophenyl)methyl)-1H-benzimidazol-2-yl)amino)-1-piperidinyl)ethyl)-
R 44 271
R 44271
R-44-271
SCHEMBL1152697
UNII-L460QHM1YN
ZINC13537287
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Structure
Formula
C27H29FN4O
Molecular Weight
444.554
Canonical SMILES
Oc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
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InChI
InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
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InChIKey
LAGYWHSFHIMTPE-UHFFFAOYSA-N
CAS
73736-50-2
Physicochemical Property
logP
5.0483
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
53.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 155805
SID: 15379663
ChEMBL ID
CHEMBL60796
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: PT00897, Potassium voltage-gated channel subfamily H member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Desmethylastemizole )
Drug Name Desmethylastemizole
Target(s)
Voltage-gated potassium channel Kv11.1 (KCNH2)
 Target Info 
Blocker