General Information of the Compound
Compound ID
CP0955445
Compound Name
sodium 4-[(4-butoxyphenyl)thio]-20-[1-hydroxy-4-[(5-hydroxyundecyl)oxy]but-2-yn-1-yl]biphenyl-3-sulfonate
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Structure
Formula
C37H47NaO7S2
Molecular Weight
690.9
Canonical SMILES
CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
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InChI
InChI=1S/C37H48O7S2.Na/c1-2-3-28-44-31-20-22-32(23-21-31)45-36-24-19-30(29-37(36)46(40,41)42)33-16-11-12-17-34(33)35(39)18-15-27-43-26-14-10-8-6-4-5-7-9-13-25-38;/h11-12,16-17,19-24,29,35,38-39H,2-10,13-14,25-28H2,1H3,(H,40,41,42);/q;+1/p-1
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InChIKey
HHWKWBJKHGPHML-UHFFFAOYSA-M
Physicochemical Property
logP
5.1484
Rotatable Bonds
21
Heavy Atom Count
47
Polar Areas
116.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
47

"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: 44437422
ChEMBL ID
CHEMBL396365
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: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 130 nM
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