General Information of the Compound
Compound ID
CP0015544
Compound Name
3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
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Synonyms
GNF 2
GNF-2
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Structure
Formula
C18H13F3N4O2
Molecular Weight
374.322
Canonical SMILES
NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
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InChI
InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
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InChIKey
WEVYNIUIFUYDGI-UHFFFAOYSA-N
Physicochemical Property
logP
3.8847
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
90.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 5311510
SID: 16465447
ChEMBL ID
CHEMBL483847
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: PT03338, Tyrosine-protein kinase ABL1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GNF-2 )
Drug Name GNF-2