General Information of the Compound
Compound ID
CP0872791
Compound Name
sodium 4-[(4-butoxyphenyl)thio]-20-[1-hydroxy-4-[(5-hydroxyheptyl)oxy]but-2-yn-1-yl]biphenyl-3-sulfonate
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Structure
Formula
C33H39NaO7S2
Molecular Weight
634.792
Canonical SMILES
CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
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InChI
InChI=1S/C33H40O7S2.Na/c1-2-3-24-40-27-16-18-28(19-17-27)41-32-20-15-26(25-33(32)42(36,37)38)29-12-7-8-13-30(29)31(35)14-11-23-39-22-10-6-4-5-9-21-34;/h7-8,12-13,15-20,25,31,34-35H,2-6,9-10,21-24H2,1H3,(H,36,37,38);/q;+1/p-1
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InChIKey
IHSPTYZLTBSZKL-UHFFFAOYSA-M
Physicochemical Property
logP
3.588
Rotatable Bonds
17
Heavy Atom Count
43
Polar Areas
116.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 44437417
ChEMBL ID
CHEMBL397081
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: PT04536, Lysophosphatidic acid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 6000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 31 nM
   TI
   LI
   LO
   TS
2
IC50 = 500 nM
   TI
   LI
   LO
   TS
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 11000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5000 nM
   TI
   LI
   LO
   TS