General Information of the Compound
Compound ID
CP0400245
Compound Name
4-methoxy-1-pentylbenzimidazol-2-amine
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Structure
Formula
C13H19N3O
Molecular Weight
233.315
Canonical SMILES
CCCCCn1c(N)nc2c(OC)cccc12
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InChI
InChI=1S/C13H19N3O/c1-3-4-5-9-16-10-7-6-8-11(17-2)12(10)15-13(16)14/h6-8H,3-5,9H2,1-2H3,(H2,14,15)
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InChIKey
GURCNSWKBJSPQS-UHFFFAOYSA-N
Physicochemical Property
logP
2.8173
Rotatable Bonds
5
Heavy Atom Count
17
Polar Areas
53.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
17

"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: 113393023
ChEMBL ID
CHEMBL3326934
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: PT02546, Toll-like receptor 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 3740 nM
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