General Information of the Compound
Compound ID
CP0502371
Compound Name
(4R)-2-decylthiazolidine-4-carboxylic acid
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Structure
Formula
C14H27NO2S
Molecular Weight
273.442
Canonical SMILES
CCCCCCCCCCC1N[C@@H](CS1)C(O)=O
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InChI
InChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-10-13-15-12(11-18-13)14(16)17/h12-13,15H,2-11H2,1H3,(H,16,17)/t12-,13?/m0/s1
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InChIKey
LUMXFYRGPARGCA-UEWDXFNNSA-N
Physicochemical Property
logP
3.6329
Rotatable Bonds
10
Heavy Atom Count
18
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 2727676
ChEMBL ID
CHEMBL218352
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: PT01838, Sphingosine 1-phosphate receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 15670 nM
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