General Information of the Compound
Compound ID
CP0372150
Compound Name
(Z,Z)-5-(3-Chloro-4-hydroxy-benzylidene)-2-isopropylimino-3-phenethylthiazolidin-4-one
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Formula
C21H21ClN2O2S
Molecular Weight
400.931
Canonical SMILES
CC(C)\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1CCc1ccccc1
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InChI
InChI=1S/C21H21ClN2O2S/c1-14(2)23-21-24(11-10-15-6-4-3-5-7-15)20(26)19(27-21)13-16-8-9-18(25)17(22)12-16/h3-9,12-14,25H,10-11H2,1-2H3/b19-13-,23-21-
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InChIKey
LDLYGBKXDBHYPH-QFGKFHJGSA-N
Physicochemical Property
logP
4.969
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
52.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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
SID: 96097351
ChEMBL ID
CHEMBL1096541
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
EC50 = 925 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
EC50 = 183 nM
   TI
   LI
   LO
   TS