General Information of the Compound
Compound ID
CP0424766
Compound Name
[difluoro-[4-(2-oxo-1,2-diphenylethyl)phenyl]methyl]phosphonic acid
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Structure
Formula
C21H17F2O4P
Molecular Weight
402.333
Canonical SMILES
OP(O)(=O)C(F)(F)c1ccc(cc1)C(C(=O)c1ccccc1)c1ccccc1
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InChI
InChI=1S/C21H17F2O4P/c22-21(23,28(25,26)27)18-13-11-16(12-14-18)19(15-7-3-1-4-8-15)20(24)17-9-5-2-6-10-17/h1-14,19H,(H2,25,26,27)
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InChIKey
HXHJFTSDJKJYRE-UHFFFAOYSA-N
Physicochemical Property
logP
4.9284
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
74.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 44444618
ChEMBL ID
CHEMBL400572
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: PT01158, Tyrosine-protein phosphatase non-receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1200 nM
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