General Information of the Compound
Compound ID
CP0181525
Compound Name
2,4-dichloro-N-(3-fluorophenyl)-5-morpholin-4-ylsulfonylbenzamide
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Structure
Formula
C17H15Cl2FN2O4S
Molecular Weight
433.288
Canonical SMILES
Fc1cccc(NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)N2CCOCC2)c1
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InChI
InChI=1S/C17H15Cl2FN2O4S/c18-14-10-15(19)16(27(24,25)22-4-6-26-7-5-22)9-13(14)17(23)21-12-3-1-2-11(20)8-12/h1-3,8-10H,4-7H2,(H,21,23)
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InChIKey
WFSFEJJQFJYRFU-UHFFFAOYSA-N
Physicochemical Property
logP
3.4057
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
75.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 1356130
ChEMBL ID
CHEMBL3828733
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 = 117 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 31.4 nM
2 IC50 = 116 nM