General Information of the Compound
Compound ID
CP0963650
Compound Name
N1-(thiazol-2-yl)-N4-(4-(trifluoromethyl)benzyl)benzene-1,4-disulfonamide
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Structure
Formula
C17H14F3N3O4S3
Molecular Weight
477.511
Canonical SMILES
O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
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InChI
InChI=1S/C17H14F3N3O4S3/c18-17(19,20)13-3-1-12(2-4-13)11-22-29(24,25)14-5-7-15(8-6-14)30(26,27)23-16-21-9-10-28-16/h1-10,22H,11H2,(H,21,23)
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InChIKey
IQDJXHOSQZUSCB-UHFFFAOYSA-N
Physicochemical Property
logP
3.4412
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
105.23
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 145989016
ChEMBL ID
CHEMBL4288933
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 = 160 nM
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