General Information of the Compound
Compound ID
CP0379288
Compound Name
(3-Tetradecylamino-cyclohexyl)-phosphonic acid
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Synonyms
(3-Tetradecylamino-cyclohexyl)-phosphonic acid
CHEMBL186921
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Structure
Formula
C20H42NO3P
Molecular Weight
375.534
Canonical SMILES
CCCCCCCCCCCCCCNC1CCCC(C1)P(O)(O)=O
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InChI
InChI=1S/C20H42NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-19-15-14-16-20(18-19)25(22,23)24/h19-21H,2-18H2,1H3,(H2,22,23,24)
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InChIKey
GFAWKWDBAGVYFO-UHFFFAOYSA-N
Physicochemical Property
logP
5.766
Rotatable Bonds
15
Heavy Atom Count
25
Polar Areas
69.56
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 44394220
ChEMBL ID
CHEMBL186921
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: 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 > 1000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (3-Tetradecylamino-cyclohexyl)-phosphonic acid )
Drug Name (3-Tetradecylamino-cyclohexyl)-phosphonic acid
Target(s)
Sphingosine-1-phosphate receptor 1 (S1PR1)
Inhibitor