General Information of the Compound
Compound ID
CP0968687
Compound Name
2-[2-(4,6-di-morpholin-4-yl-[1,3,5]triazin-2-yloxy)-ethyl]-phenol
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Structure
Formula
C19H26N6O3
Molecular Weight
386.456
Canonical SMILES
Oc1ccccc1CCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1
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InChI
InChI=1S/C19H26N6O3/c26-16-4-2-1-3-15(16)5-6-20-17-21-18(24-7-11-27-12-8-24)23-19(22-17)25-9-13-28-14-10-25/h1-4,26H,5-14H2,(H,20,21,22,23)
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InChIKey
ZMJLPEAVMGPSHR-UHFFFAOYSA-N
Physicochemical Property
logP
0.905
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
95.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
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: 155558133
ChEMBL ID
CHEMBL4559843
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: PT06765, Hepcidin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 > 50000 nM
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