General Information of the Compound
Compound ID
CP0522110
Compound Name
N-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
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Structure
Formula
C21H13F3N4O4
Molecular Weight
442.353
Canonical SMILES
FC(F)(F)Oc1cccc(c1)C(=O)Nc1cccc(Oc2ccnc3[nH]c(=O)cnc23)c1
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InChI
InChI=1S/C21H13F3N4O4/c22-21(23,24)32-15-6-1-3-12(9-15)20(30)27-13-4-2-5-14(10-13)31-16-7-8-25-19-18(16)26-11-17(29)28-19/h1-11H,(H,27,30)(H,25,28,29)
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InChIKey
FXTIGCNVYFXEOT-UHFFFAOYSA-N
Physicochemical Property
logP
4.2613
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
106.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 44133722
SID: 84986288
ChEMBL ID
CHEMBL1214563
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 = 4000 nM
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