General Information of the Compound
Compound ID
CP0388422
Compound Name
3-[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]-2-methylpropanoic acid
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Structure
Formula
C21H23NO2S
Molecular Weight
353.487
Canonical SMILES
CCc1ccccc1-c1cccc2sc(CNCC(C)C(O)=O)cc12
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InChI
InChI=1S/C21H23NO2S/c1-3-15-7-4-5-8-17(15)18-9-6-10-20-19(18)11-16(25-20)13-22-12-14(2)21(23)24/h4-11,14,22H,3,12-13H2,1-2H3,(H,23,24)
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InChIKey
NVUYHNVPVWAXFL-UHFFFAOYSA-N
Physicochemical Property
logP
4.941
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 134131497
ChEMBL ID
CHEMBL3883549
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: PT01779, Sphingosine 1-phosphate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 10300 nM
   TI
   LI
   LO
   TS
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS