General Information of the Compound
Compound ID
CP0424050
Compound Name
3,5-bis[(Z)-dec-1-enyl]-2,4,6-trimethylpyridine
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Structure
Formula
C28H47N
Molecular Weight
397.691
Canonical SMILES
CCCCCCCC\C=C/c1c(C)nc(C)c(\C=C/CCCCCCCC)c1C
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InChI
InChI=1S/C28H47N/c1-6-8-10-12-14-16-18-20-22-27-24(3)28(26(5)29-25(27)4)23-21-19-17-15-13-11-9-7-2/h20-23H,6-19H2,1-5H3/b22-20-,23-21-
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InChIKey
WSTOGLHLXXYAKJ-YEUCEMRASA-N
Physicochemical Property
logP
9.53446
Rotatable Bonds
16
Heavy Atom Count
29
Polar Areas
12.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
29

"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: 62707285
SID: 148138933
ChEMBL ID
CHEMBL2057808
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: PT00903, C-C chemokine receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000116 MOLT-4 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000119 DU145 Homo sapiens (Human)  1
1
ED50 > 30000 nM
   TI
   LI
   LO
   TS