General Information of the Compound
Compound ID
CP0556923
Compound Name
US9150519, 1-69
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Structure
Formula
C21H26N6O
Molecular Weight
378.48
Canonical SMILES
CC(C)CN(C1CCCC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
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InChI
InChI=1S/C21H26N6O/c1-14(2)12-27(17-5-3-4-6-17)20-10-19(22-13-23-20)21(28)25-16-7-8-18-15(9-16)11-24-26-18/h7-11,13-14,17H,3-6,12H2,1-2H3,(H,24,26)(H,25,28)
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InChIKey
HDMIXUZKPWZRNL-UHFFFAOYSA-N
Physicochemical Property
logP
4.0102
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
86.8
Hydrogen Bond Donor Count
2
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).

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PubChem ID
CID: 25182913
SID: 57290597
ChEMBL ID
CHEMBL3936796
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 = 10 nM
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   LI
   LO
   TS