General Information of the Compound
Compound ID
CP0513398
Compound Name
5-chloro-4-[[5-(3,4-difluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
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Structure
Formula
C21H17ClF3N3O3S2
Molecular Weight
515.966
Canonical SMILES
Fc1ccc(cc1F)C1=CCCNC1COc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1
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InChI
InChI=1S/C21H17ClF3N3O3S2/c22-14-7-20(33(29,30)28-21-10-32-11-27-21)17(25)8-19(14)31-9-18-13(2-1-5-26-18)12-3-4-15(23)16(24)6-12/h2-4,6-8,10-11,18,26,28H,1,5,9H2
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InChIKey
IIUZJYUIDWFVRU-UHFFFAOYSA-N
Physicochemical Property
logP
4.8389
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
80.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 137634947
ChEMBL ID
CHEMBL4060018
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: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 340 nM
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