General Information of the Compound
Compound ID
CP0515719
Compound Name
US8741923, 3
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Structure
Formula
C21H22N6O
Molecular Weight
374.448
Canonical SMILES
CC1CCCCN1c1ncc(cc1C)-c1nc(no1)-c1ccc2nc[nH]c2c1
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InChI
InChI=1S/C21H22N6O/c1-13-9-16(11-22-20(13)27-8-4-3-5-14(27)2)21-25-19(26-28-21)15-6-7-17-18(10-15)24-12-23-17/h6-7,9-12,14H,3-5,8H2,1-2H3,(H,23,24)
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InChIKey
XKLRMVYAFGJUHM-UHFFFAOYSA-N
Physicochemical Property
logP
4.36212
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
83.73
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 46829676
SID: 99207294
ChEMBL ID
CHEMBL3661065
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 = 38 nM
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