General Information of the Compound
Compound ID
CP0540278
Compound Name
5-fluoro-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridin-4-yl]-1H-benzimidazole
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Structure
Formula
C24H31FN4O
Molecular Weight
410.537
Canonical SMILES
CN1CCC(CCCCOc2cc(-c3nc4c(C)c(F)ccc4[nH]3)c(C)cn2)CC1
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InChI
InChI=1S/C24H31FN4O/c1-16-15-26-22(30-13-5-4-6-18-9-11-29(3)12-10-18)14-19(16)24-27-21-8-7-20(25)17(2)23(21)28-24/h7-8,14-15,18H,4-6,9-13H2,1-3H3,(H,27,28)
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InChIKey
IJLDVUHNWRAAKR-UHFFFAOYSA-N
Physicochemical Property
logP
5.27174
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
54.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 23650959
SID: 46522718
ChEMBL ID
CHEMBL3236548
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: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  1
1
Ki = 5 nM
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