General Information of the Compound
Compound ID
CP0404436
Compound Name
3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid
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Structure
Formula
C22H32NO3P
Molecular Weight
389.476
Canonical SMILES
CCCCCCc1ccc(cc1)-c1ccc(CNCCCP(O)(O)=O)cc1
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InChI
InChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26)
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InChIKey
SHISURVONRMBAW-UHFFFAOYSA-N
Physicochemical Property
logP
5.1338
Rotatable Bonds
12
Heavy Atom Count
27
Polar Areas
69.56
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
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: 10287365
SID: 15293334
ChEMBL ID
CHEMBL116981
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 = 120 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)  1
1
IC50 = 0.9 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 = 3400 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 = 180 nM
   TI
   LI
   LO
   TS