General Information of the Compound
Compound ID
CP0161395
Compound Name
2-Phenoxyethylamino-6-(3-acetamidophenyl)pyrazine
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Structure
Formula
C20H20N4O2
Molecular Weight
348.406
Canonical SMILES
CC(=O)Nc1cccc(c1)-c1cncc(NCCOc2ccccc2)n1
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InChI
InChI=1S/C20H20N4O2/c1-15(25)23-17-7-5-6-16(12-17)19-13-21-14-20(24-19)22-10-11-26-18-8-3-2-4-9-18/h2-9,12-14H,10-11H2,1H3,(H,22,24)(H,23,25)
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InChIKey
UHEGFFPCYMLGKR-UHFFFAOYSA-N
Physicochemical Property
logP
3.5929
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
76.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 11573823
SID: 16676166
ChEMBL ID
CHEMBL200964
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 33000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 65000 nM