General Information of the Compound
Compound ID
CP0969908
Compound Name
(S)-4-(3-(2,6-dichlorophenoxy)pyrrolidin-1-ylsulfonyl)-2-fluoro-N-(thiazol-2-yl)benzenesulfonamide
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Structure
Formula
C19H16Cl2FN3O5S3
Molecular Weight
552.458
Canonical SMILES
O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CC[C@H](Oc3c(Cl)cccc3Cl)C2)cc1F
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InChI
InChI=1S/C19H16Cl2FN3O5S3/c20-14-2-1-3-15(21)18(14)30-12-6-8-25(11-12)33(28,29)13-4-5-17(16(22)10-13)32(26,27)24-19-23-7-9-31-19/h1-5,7,9-10,12H,6,8,11H2,(H,23,24)/t12-/m0/s1
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InChIKey
JXTKJCDUUYOZQL-LBPRGKRZSA-N
Physicochemical Property
logP
4.2318
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
105.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 145987103
ChEMBL ID
CHEMBL4290473
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 = 945 nM
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