General Information of the Compound
Compound ID
CP0568356
Compound Name
sodium;1-[[4-[5-[4-(chloromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
    Show/Hide
Structure
Formula
C21H20ClN2NaO3
Molecular Weight
406.845
Canonical SMILES
[Na+].[O-]C(=O)C1CN(Cc2ccc(cc2)C2=NOC(C2)c2ccc(CCl)cc2)C1
    Show/Hide
InChI
InChI=1S/C21H21ClN2O3.Na/c22-10-14-1-7-17(8-2-14)20-9-19(23-27-20)16-5-3-15(4-6-16)11-24-12-18(13-24)21(25)26;/h1-8,18,20H,9-13H2,(H,25,26);/q;+1/p-1
    Show/Hide
InChIKey
MWTHRZOLWLIACZ-UHFFFAOYSA-M
Physicochemical Property
logP
-0.5232
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
64.96
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 166559142
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
CL000435 PathHunter HEK 293 EDG1 Total GPCR Internalization Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS
CL000436 PathHunter CHO-K1 EDG1 beta-arrestin Cricetulus griseus (Chinese hamster)  1
1
EC50 > 1000 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
CL000436 PathHunter CHO-K1 EDG1 beta-arrestin Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS