General Information of the Compound
Compound ID
CP0526186
Compound Name
2,4-dichloro-N-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzamide
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Structure
Formula
C17H14Cl2F2N2O4S
Molecular Weight
451.278
Canonical SMILES
Fc1ccc(NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)N2CCOCC2)cc1F
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InChI
InChI=1S/C17H14Cl2F2N2O4S/c18-12-9-13(19)16(28(25,26)23-3-5-27-6-4-23)8-11(12)17(24)22-10-1-2-14(20)15(21)7-10/h1-2,7-9H,3-6H2,(H,22,24)
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InChIKey
MWJJGNYTFWXXMM-UHFFFAOYSA-N
Physicochemical Property
logP
3.5448
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
75.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 2334818
ChEMBL ID
CHEMBL4096134
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 32 nM
   TI
   LI
   LO
   TS
CL000098 A2058 Homo sapiens (Human)  1
1
IC50 = 528 nM
   TI
   LI
   LO
   TS