General Information of the Compound
Compound ID
CP0963651
Compound Name
N-(3-chloro-4-(trifluoromethoxy)benzyl)-3-fluoro-4-(N-(5-fluoropyrimidin-2-yl)sulfamoyl)benzamide
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Structure
Formula
C19H12ClF5N4O4S
Molecular Weight
522.839
Canonical SMILES
O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncc(F)cn2)c(F)c1
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InChI
InChI=1S/C19H12ClF5N4O4S/c20-13-5-10(1-3-15(13)33-19(23,24)25)7-26-17(30)11-2-4-16(14(22)6-11)34(31,32)29-18-27-8-12(21)9-28-18/h1-6,8-9H,7H2,(H,26,30)(H,27,28,29)
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InChIKey
CNDMCBBYQNZMLD-UHFFFAOYSA-N
Physicochemical Property
logP
4.0376
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
110.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 145990181
ChEMBL ID
CHEMBL4285269
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: PT03042, Sodium channel protein type 3 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 993 nM
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