General Information of the Compound
Compound ID
CP0554187
Compound Name
US8889668, I28
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Structure
Formula
C19H20N2O2
Molecular Weight
308.381
Canonical SMILES
COc1ccccc1-c1noc(n1)-c1ccc(CC(C)C)cc1
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InChI
InChI=1S/C19H20N2O2/c1-13(2)12-14-8-10-15(11-9-14)19-20-18(21-23-19)16-6-4-5-7-17(16)22-3/h4-11,13H,12H2,1-3H3
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InChIKey
CECHNLNTTJLENZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.6107
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
48.15
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 25256289
SID: 58090383
ChEMBL ID
CHEMBL3699117
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
Ki = 91 nM
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