General Information of the Compound
Compound ID
CP0408812
Compound Name
N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine
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Structure
Formula
C54H66N8
Molecular Weight
827.178
Canonical SMILES
CCCCc1nc2c(NCCCCCCCCCCCCNc3nc4ccccc4c4n(Cc5ccccc5)c(CCCC)nc34)nc3ccccc3c2n1Cc1ccccc1
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InChI
InChI=1S/C54H66N8/c1-3-5-35-47-59-49-51(61(47)39-41-27-17-15-18-28-41)43-31-21-23-33-45(43)57-53(49)55-37-25-13-11-9-7-8-10-12-14-26-38-56-54-50-52(44-32-22-24-34-46(44)58-54)62(48(60-50)36-6-4-2)40-42-29-19-16-20-30-42/h15-24,27-34H,3-14,25-26,35-40H2,1-2H3,(H,55,57)(H,56,58)
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InChIKey
UJXVGJFCQHROLC-UHFFFAOYSA-N
Physicochemical Property
logP
13.6892
Rotatable Bonds
25
Heavy Atom Count
62
Polar Areas
85.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
62

"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: 56954728
SID: 135666948
ChEMBL ID
CHEMBL2018895
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: PT02160, Toll-like receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v Homo sapiens (Human)  1
1
IC50 = 1420 nM
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