General Information of the Compound
Compound ID
CP0427982
Compound Name
(2S)-2-[[(2R)-2-amino-3-[(2R)-3-hexadecanoyloxy-2-hydroxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
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Structure
Formula
C25H48N2O7S
Molecular Weight
520.733
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CSC[C@H](N)C(=O)N[C@@H](CO)C(O)=O
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InChI
InChI=1S/C25H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(30)34-17-20(29)18-35-19-21(26)24(31)27-22(16-28)25(32)33/h20-22,28-29H,2-19,26H2,1H3,(H,27,31)(H,32,33)/t20-,21+,22+/m1/s1
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InChIKey
ZGCMLUOCMJXQOL-FSSWDIPSSA-N
Physicochemical Property
logP
2.994
Rotatable Bonds
24
Heavy Atom Count
35
Polar Areas
159.18
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 56850406
ChEMBL ID
CHEMBL1923547
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: PT04438, Toll-like receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1.95 nM
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   TS