General Information of the Compound
Compound ID
CP0508593
Compound Name
7-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]pyrazino[1,2-a]benzimidazole
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Structure
Formula
C25H19N3O
Molecular Weight
377.447
Canonical SMILES
COc1ccc(cc1)-c1ccc2nc3cncc(\C=C\c4ccccc4)n3c2c1
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InChI
InChI=1S/C25H19N3O/c1-29-22-12-8-19(9-13-22)20-10-14-23-24(15-20)28-21(16-26-17-25(28)27-23)11-7-18-5-3-2-4-6-18/h2-17H,1H3/b11-7+
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InChIKey
KYRYNOGFQDOUCA-YRNVUSSQSA-N
Physicochemical Property
logP
5.7285
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
39.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 76314258
ChEMBL ID
CHEMBL3115504
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: PT01203, ALK tyrosine kinase receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 = 780 nM
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