General Information of the Compound
Compound ID
CP0426144
Compound Name
methyl (E,5S,6R)-5,6-dihydroxy-8-[5-[(1R)-1-hydroxyhexyl]-1,2-dimethylimidazol-4-yl]oct-7-enoate
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Structure
Formula
C20H34N2O5
Molecular Weight
382.501
Canonical SMILES
CCCCC[C@@H](O)c1c(\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
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InChI
InChI=1S/C20H34N2O5/c1-5-6-7-9-18(25)20-15(21-14(2)22(20)3)12-13-17(24)16(23)10-8-11-19(26)27-4/h12-13,16-18,23-25H,5-11H2,1-4H3/b13-12+/t16-,17+,18+/m0/s1
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InChIKey
PLBGFBROZZUTKG-PHCFSIKCSA-N
Physicochemical Property
logP
2.42052
Rotatable Bonds
12
Heavy Atom Count
27
Polar Areas
104.81
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 134264089
ChEMBL ID
CHEMBL4536276
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: PT02590, N-formyl peptide receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  5
1
IC50 = 1 nM
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   TS
2
IC50 = 4.4 nM
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   LI
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   TS
3
IC50 = 5.1 nM
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   LI
   LO
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4
IC50 = 5.6 nM
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   LI
   LO
   TS
5
IC50 = 76.6 nM
   TI
   LI
   LO
   TS